GENERAL INFO

Title: 000061633
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44762
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: -422.635196763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3067 -1.3669 -0.3486 5.4910

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8781 -56.3219 -50.9402 0.7539 0.4851 0.1860

JOB |

Energies

Energy Value Units
SCF Done: -422.635200667 Eh
Zero-point correction 0.154449 Eh
Thermal correction to Energy 0.163806 Eh
Thermal correction to Enthalpy 0.164750 Eh
Thermal correction to Gibbs Free Energy 0.120175 Eh
Sum of electronic and zero-point Energies -422.480752 Eh
Sum of electronic and thermal Energies -422.471395 Eh
Sum of electronic and thermal Enthalpies -422.470451 Eh
Sum of electronic and thermal Free Energies -422.515026 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2663 -1.5217 -0.3174 5.4910

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8299 -56.3542 -50.9414 1.1359 0.4269 0.3127

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