GENERAL INFO

Title: 000272631
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171084
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12O2
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: -576.059169320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8299 1.6530 0.5102 1.9187

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9314 -74.1445 -80.6659 -4.6388 -1.1190 -1.1624

JOB |

Energies

Energy Value Units
SCF Done: -576.059150681 Eh
Zero-point correction 0.200424 Eh
Thermal correction to Energy 0.213240 Eh
Thermal correction to Enthalpy 0.214184 Eh
Thermal correction to Gibbs Free Energy 0.159668 Eh
Sum of electronic and zero-point Energies -575.858726 Eh
Sum of electronic and thermal Energies -575.845911 Eh
Sum of electronic and thermal Enthalpies -575.844966 Eh
Sum of electronic and thermal Free Energies -575.899483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7780 1.7378 0.2376 1.9187

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4181 -75.0152 -80.1700 -4.0197 -0.3511 -2.2891

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