GENERAL INFO

Title: 000062341
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44391
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -538.024912057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2599 -0.3508 -1.8077 1.8596

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8351 -68.0548 -72.2025 -1.3803 -3.7333 -2.7205

JOB |

Energies

Energy Value Units
SCF Done: -538.024897265 Eh
Zero-point correction 0.194622 Eh
Thermal correction to Energy 0.206730 Eh
Thermal correction to Enthalpy 0.207675 Eh
Thermal correction to Gibbs Free Energy 0.154474 Eh
Sum of electronic and zero-point Energies -537.830275 Eh
Sum of electronic and thermal Energies -537.818167 Eh
Sum of electronic and thermal Enthalpies -537.817223 Eh
Sum of electronic and thermal Free Energies -537.870423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4757 1.2417 1.3006 1.8601

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7039 -71.4393 -67.8747 3.7394 2.8197 -2.5335

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