GENERAL INFO

Title: 000074291
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62768
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 298.150 K
Pressure 1.00000 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -619.870960062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0546 -0.7313 2.3480 3.2045

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5249 -90.6083 -92.5979 -3.4099 -2.5618 -3.8585

JOB |

Energies

Energy Value Units
SCF Done: -619.870976006 Eh
Zero-point correction 0.302831 Eh
Thermal correction to Energy 0.319040 Eh
Thermal correction to Enthalpy 0.319984 Eh
Thermal correction to Gibbs Free Energy 0.256374 Eh
Sum of electronic and zero-point Energies -619.568145 Eh
Sum of electronic and thermal Energies -619.551936 Eh
Sum of electronic and thermal Enthalpies -619.550992 Eh
Sum of electronic and thermal Free Energies -619.614602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0305 1.7175 -1.7876 3.2044

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6522 -87.7923 -95.3800 1.4125 4.3203 -1.4460

JOB |

Energies

Energy Value Units
SCF Done: -619.870976006 Eh
Zero-point correction 0.302831 Eh
Thermal correction to Energy 0.319040 Eh
Thermal correction to Enthalpy 0.319984 Eh
Thermal correction to Gibbs Free Energy 0.256374 Eh
Sum of electronic and zero-point Energies -619.568145 Eh
Sum of electronic and thermal Energies -619.551936 Eh
Sum of electronic and thermal Enthalpies -619.550992 Eh
Sum of electronic and thermal Free Energies -619.614602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0305 1.7175 -1.7876 3.2044

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6522 -87.7923 -95.3800 1.4125 4.3203 -1.4460

Report data Creative Commons License
This HTML file Creative Commons License