GENERAL INFO

Title: 000096611
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64154
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: -576.043271435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6803 0.0003 -0.0894 1.6827

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0966 -67.2996 -89.0262 0.0123 0.1027 0.1232

JOB |

Energies

Energy Value Units
SCF Done: -576.043271903 Eh
Zero-point correction 0.196461 Eh
Thermal correction to Energy 0.208966 Eh
Thermal correction to Enthalpy 0.209910 Eh
Thermal correction to Gibbs Free Energy 0.157474 Eh
Sum of electronic and zero-point Energies -575.846811 Eh
Sum of electronic and thermal Energies -575.834306 Eh
Sum of electronic and thermal Enthalpies -575.833362 Eh
Sum of electronic and thermal Free Energies -575.885798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6807 -0.0033 0.0815 1.6827

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1029 -67.3015 -89.0261 -0.0175 -0.0007 0.2340

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