GENERAL INFO

Title: 000112120
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88189
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 O 2
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: -693.811454519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7073 -0.2690 -1.4718 1.6550

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7342 -92.2968 -97.8546 -1.1677 2.2161 -6.2243

JOB |

Energies

Energy Value Units
SCF Done: -693.811436014 Eh
Zero-point correction 0.284148 Eh
Thermal correction to Energy 0.301044 Eh
Thermal correction to Enthalpy 0.301989 Eh
Thermal correction to Gibbs Free Energy 0.235690 Eh
Sum of electronic and zero-point Energies -693.527288 Eh
Sum of electronic and thermal Energies -693.510392 Eh
Sum of electronic and thermal Enthalpies -693.509448 Eh
Sum of electronic and thermal Free Energies -693.575746 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6816 -0.1697 -1.4981 1.6546

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1903 -89.4015 -100.8378 -1.6916 -1.0742 3.6239

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