GENERAL INFO

Title: 000263159
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167872
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H10O2
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: -422.597550729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8350 -1.4784 -0.5410 1.7820

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.7685 -54.8665 -53.3728 0.4032 0.1917 -0.7780

JOB |

Energies

Energy Value Units
SCF Done: -422.597533603 Eh
Zero-point correction 0.152519 Eh
Thermal correction to Energy 0.162998 Eh
Thermal correction to Enthalpy 0.163942 Eh
Thermal correction to Gibbs Free Energy 0.114482 Eh
Sum of electronic and zero-point Energies -422.445014 Eh
Sum of electronic and thermal Energies -422.434536 Eh
Sum of electronic and thermal Enthalpies -422.433592 Eh
Sum of electronic and thermal Free Energies -422.483052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8314 -1.3728 0.7746 1.7821

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9247 -55.0715 -53.4273 0.7707 0.1001 0.9314

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