GENERAL INFO

Title: 000260154
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159730
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18O2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 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: -693.768744534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6245 0.6005 0.2744 0.9088

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0308 -87.9267 -94.2596 0.9550 4.8336 2.0344

JOB |

Energies

Energy Value Units
SCF Done: -693.768744237 Eh
Zero-point correction 0.285198 Eh
Thermal correction to Energy 0.301172 Eh
Thermal correction to Enthalpy 0.302116 Eh
Thermal correction to Gibbs Free Energy 0.241786 Eh
Sum of electronic and zero-point Energies -693.483547 Eh
Sum of electronic and thermal Energies -693.467573 Eh
Sum of electronic and thermal Enthalpies -693.466628 Eh
Sum of electronic and thermal Free Energies -693.526959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5896 -0.6912 -0.0038 0.9086

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7800 -87.8372 -94.6959 -3.1148 -3.9666 -1.1924

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