GENERAL INFO

Title: 000299838
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187748
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10O4
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: -649.039713649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8194 -1.2221 -0.0041 4.0101

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1806 -76.5271 -74.8793 -9.4311 0.1023 -0.1708

JOB |

Energies

Energy Value Units
SCF Done: -649.039716172 Eh
Zero-point correction 0.173120 Eh
Thermal correction to Energy 0.186690 Eh
Thermal correction to Enthalpy 0.187634 Eh
Thermal correction to Gibbs Free Energy 0.130872 Eh
Sum of electronic and zero-point Energies -648.866597 Eh
Sum of electronic and thermal Energies -648.853026 Eh
Sum of electronic and thermal Enthalpies -648.852082 Eh
Sum of electronic and thermal Free Energies -648.908844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8378 -1.1628 0.0129 4.0101

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6349 -76.7360 -74.8812 9.4105 0.0158 0.1666

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