GENERAL INFO

Title: 000072972
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45188
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 O 3
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: -613.176080452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4759 -0.2134 -0.1642 3.4863

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4043 -77.8961 -77.5761 10.8572 -5.2788 -1.6041

JOB |

Energies

Energy Value Units
SCF Done: -613.176061376 Eh
Zero-point correction 0.199086 Eh
Thermal correction to Energy 0.211927 Eh
Thermal correction to Enthalpy 0.212871 Eh
Thermal correction to Gibbs Free Energy 0.159495 Eh
Sum of electronic and zero-point Energies -612.976975 Eh
Sum of electronic and thermal Energies -612.964134 Eh
Sum of electronic and thermal Enthalpies -612.963190 Eh
Sum of electronic and thermal Free Energies -613.016566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4818 0.1381 0.1111 3.4863

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8905 -77.0971 -78.5784 11.8589 2.2733 0.6074

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