GENERAL INFO

Title: 000070991
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46605
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: -613.118831005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3631 -0.2761 -1.9261 3.8855

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5423 -72.5440 -78.4685 3.0105 -8.1733 0.1968

JOB |

Energies

Energy Value Units
SCF Done: -613.118820898 Eh
Zero-point correction 0.197664 Eh
Thermal correction to Energy 0.210993 Eh
Thermal correction to Enthalpy 0.211937 Eh
Thermal correction to Gibbs Free Energy 0.158038 Eh
Sum of electronic and zero-point Energies -612.921157 Eh
Sum of electronic and thermal Energies -612.907828 Eh
Sum of electronic and thermal Enthalpies -612.906884 Eh
Sum of electronic and thermal Free Energies -612.960782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2591 -0.2900 2.0955 3.8855

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3618 -72.2438 -79.6396 -3.7238 -7.8472 -0.2799

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