GENERAL INFO

Title: 000077066
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48291
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: -576.048095123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7427 0.7154 1.1705 1.5600

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6583 -67.3406 -77.9842 -7.3535 -7.7807 0.5700

JOB |

Energies

Energy Value Units
SCF Done: -576.048088616 Eh
Zero-point correction 0.200474 Eh
Thermal correction to Energy 0.212974 Eh
Thermal correction to Enthalpy 0.213918 Eh
Thermal correction to Gibbs Free Energy 0.158234 Eh
Sum of electronic and zero-point Energies -575.847615 Eh
Sum of electronic and thermal Energies -575.835115 Eh
Sum of electronic and thermal Enthalpies -575.834171 Eh
Sum of electronic and thermal Free Energies -575.889855 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7052 0.7902 1.1450 1.5598

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9365 -67.6581 -78.2524 -7.8440 -7.2703 -0.2431

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