GENERAL INFO

Title: 000069668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49774
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: -422.604193945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7250 -0.2311 0.0761 0.7647

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.6640 -53.7977 -56.9569 -0.9411 1.0889 -4.5050

JOB |

Energies

Energy Value Units
SCF Done: -422.604187345 Eh
Zero-point correction 0.156794 Eh
Thermal correction to Energy 0.164958 Eh
Thermal correction to Enthalpy 0.165902 Eh
Thermal correction to Gibbs Free Energy 0.122682 Eh
Sum of electronic and zero-point Energies -422.447393 Eh
Sum of electronic and thermal Energies -422.439230 Eh
Sum of electronic and thermal Enthalpies -422.438285 Eh
Sum of electronic and thermal Free Energies -422.481506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7296 0.2253 0.0349 0.7644

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.6692 -51.0131 -59.7797 1.1545 -0.3738 -1.8476

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