GENERAL INFO

Title: 000082141
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52449
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: -613.113621754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0776 -2.8543 1.1040 4.3402

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4689 -76.1963 -77.7361 13.5913 -4.7668 5.6069

JOB |

Energies

Energy Value Units
SCF Done: -613.113595954 Eh
Zero-point correction 0.196977 Eh
Thermal correction to Energy 0.210756 Eh
Thermal correction to Enthalpy 0.211700 Eh
Thermal correction to Gibbs Free Energy 0.156778 Eh
Sum of electronic and zero-point Energies -612.916619 Eh
Sum of electronic and thermal Energies -612.902840 Eh
Sum of electronic and thermal Enthalpies -612.901896 Eh
Sum of electronic and thermal Free Energies -612.956818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8394 3.1852 0.7951 4.3405

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4705 -79.7015 -76.5226 13.8073 2.9030 -5.7214

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