GENERAL INFO

Title: 000067116
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41501
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: -613.121106544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9136 -0.0176 1.4445 6.0875

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3551 -70.5505 -78.3336 12.9335 -2.7968 2.4775

JOB |

Energies

Energy Value Units
SCF Done: -613.121113910 Eh
Zero-point correction 0.197829 Eh
Thermal correction to Energy 0.211260 Eh
Thermal correction to Enthalpy 0.212204 Eh
Thermal correction to Gibbs Free Energy 0.157410 Eh
Sum of electronic and zero-point Energies -612.923285 Eh
Sum of electronic and thermal Energies -612.909854 Eh
Sum of electronic and thermal Enthalpies -612.908910 Eh
Sum of electronic and thermal Free Energies -612.963703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9609 -0.2939 1.1975 6.0871

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0548 -69.3877 -78.6781 12.1481 -2.8844 2.8650

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