GENERAL INFO

Title: 000079390
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51389
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 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: -497.801491063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5185 1.8271 0.0567 3.1120

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2704 -58.8549 -58.5113 -0.7180 1.0894 0.3649

JOB |

Energies

Energy Value Units
SCF Done: -497.801492600 Eh
Zero-point correction 0.160989 Eh
Thermal correction to Energy 0.170864 Eh
Thermal correction to Enthalpy 0.171809 Eh
Thermal correction to Gibbs Free Energy 0.125684 Eh
Sum of electronic and zero-point Energies -497.640504 Eh
Sum of electronic and thermal Energies -497.630628 Eh
Sum of electronic and thermal Enthalpies -497.629684 Eh
Sum of electronic and thermal Free Energies -497.675809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5111 -1.8299 0.1723 3.1119

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2214 -58.9520 -58.4843 -0.7911 -0.9121 -0.2476

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