GENERAL INFO

Title: 000062752
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44176
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: -422.645070596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5997 -2.4649 -0.0610 3.5830

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2559 -51.4619 -53.4767 0.6278 -0.4512 -0.2801

JOB |

Energies

Energy Value Units
SCF Done: -422.645077385 Eh
Zero-point correction 0.155557 Eh
Thermal correction to Energy 0.164908 Eh
Thermal correction to Enthalpy 0.165852 Eh
Thermal correction to Gibbs Free Energy 0.120519 Eh
Sum of electronic and zero-point Energies -422.489520 Eh
Sum of electronic and thermal Energies -422.480169 Eh
Sum of electronic and thermal Enthalpies -422.479225 Eh
Sum of electronic and thermal Free Energies -422.524558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7898 2.2162 -0.3801 3.5831

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4669 -51.4436 -53.4143 0.1518 0.7872 -0.5652

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