GENERAL INFO

Title: 000087453
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55898
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: -576.048790834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1894 -0.6485 2.4441 2.5357

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9027 -70.5160 -77.8317 1.5242 6.4173 1.9326

JOB |

Energies

Energy Value Units
SCF Done: -576.048790681 Eh
Zero-point correction 0.205285 Eh
Thermal correction to Energy 0.215153 Eh
Thermal correction to Enthalpy 0.216097 Eh
Thermal correction to Gibbs Free Energy 0.170052 Eh
Sum of electronic and zero-point Energies -575.843506 Eh
Sum of electronic and thermal Energies -575.833638 Eh
Sum of electronic and thermal Enthalpies -575.832694 Eh
Sum of electronic and thermal Free Energies -575.878739 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1746 0.6361 2.4484 2.5357

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7789 -70.5008 -77.9203 1.6486 -6.0722 -1.8871

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