GENERAL INFO

Title: 000080455
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50625
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: -422.601033705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1287 1.4255 -0.6555 1.5743

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.4719 -51.3528 -54.7478 -2.9836 3.9715 1.0845

JOB |

Energies

Energy Value Units
SCF Done: -422.601054026 Eh
Zero-point correction 0.155190 Eh
Thermal correction to Energy 0.164511 Eh
Thermal correction to Enthalpy 0.165455 Eh
Thermal correction to Gibbs Free Energy 0.119503 Eh
Sum of electronic and zero-point Energies -422.445864 Eh
Sum of electronic and thermal Energies -422.436543 Eh
Sum of electronic and thermal Enthalpies -422.435599 Eh
Sum of electronic and thermal Free Energies -422.481551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1479 1.1226 1.0935 1.5741

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.5537 -51.1232 -55.0104 1.0929 4.6939 0.0638

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