GENERAL INFO

Title: 000102925
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83956
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 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: -422.634396559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4230 -1.6812 0.1920 5.6809

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4775 -55.5712 -52.4774 2.3433 -1.0160 -3.3066

JOB |

Energies

Energy Value Units
SCF Done: -422.634328887 Eh
Zero-point correction 0.155645 Eh
Thermal correction to Energy 0.164595 Eh
Thermal correction to Enthalpy 0.165539 Eh
Thermal correction to Gibbs Free Energy 0.121594 Eh
Sum of electronic and zero-point Energies -422.478684 Eh
Sum of electronic and thermal Energies -422.469734 Eh
Sum of electronic and thermal Enthalpies -422.468789 Eh
Sum of electronic and thermal Free Energies -422.512735 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3619 -1.8510 -0.3078 5.6808

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4791 -56.3155 -51.9622 -2.8376 -1.2740 2.9869

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