GENERAL INFO

Title: 000092588
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59879
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 O 1
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: -347.383702798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6539 1.0090 -0.1477 2.8431

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3340 -46.0715 -46.6365 -1.5490 1.2679 -0.4340

JOB |

Energies

Energy Value Units
SCF Done: -347.383702788 Eh
Zero-point correction 0.148871 Eh
Thermal correction to Energy 0.158378 Eh
Thermal correction to Enthalpy 0.159323 Eh
Thermal correction to Gibbs Free Energy 0.112265 Eh
Sum of electronic and zero-point Energies -347.234832 Eh
Sum of electronic and thermal Energies -347.225324 Eh
Sum of electronic and thermal Enthalpies -347.224380 Eh
Sum of electronic and thermal Free Energies -347.271438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6726 0.9561 0.1610 2.8430

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5104 -46.1357 -46.6506 1.5826 1.3016 0.4413

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