GENERAL INFO

Title: 000095414
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60981
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: -576.041474004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2932 4.2474 -0.0324 6.0393

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7168 -69.1744 -80.4177 -4.0763 0.0651 -0.4205

JOB |

Energies

Energy Value Units
SCF Done: -576.041469701 Eh
Zero-point correction 0.199164 Eh
Thermal correction to Energy 0.212266 Eh
Thermal correction to Enthalpy 0.213210 Eh
Thermal correction to Gibbs Free Energy 0.158524 Eh
Sum of electronic and zero-point Energies -575.842306 Eh
Sum of electronic and thermal Energies -575.829204 Eh
Sum of electronic and thermal Enthalpies -575.828260 Eh
Sum of electronic and thermal Free Energies -575.882945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3408 -4.1988 0.0032 6.0392

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8354 -69.6808 -80.4295 -4.3105 -0.0252 0.0004

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