GENERAL INFO

Title: 000139181
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71468
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 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: -576.032490499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4068 2.6733 2.5532 4.4111

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3929 -69.3297 -80.2144 9.4212 1.4443 -3.2937

JOB |

Energies

Energy Value Units
SCF Done: -576.032498597 Eh
Zero-point correction 0.198460 Eh
Thermal correction to Energy 0.211839 Eh
Thermal correction to Enthalpy 0.212783 Eh
Thermal correction to Gibbs Free Energy 0.156739 Eh
Sum of electronic and zero-point Energies -575.834039 Eh
Sum of electronic and thermal Energies -575.820660 Eh
Sum of electronic and thermal Enthalpies -575.819716 Eh
Sum of electronic and thermal Free Energies -575.875759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3040 -2.8090 2.5016 4.4110

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6369 -69.6126 -80.4723 9.1252 -0.9512 3.9591

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