GENERAL INFO

Title: 000080236
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50762
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 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: -496.579584215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9785 3.0963 -0.1307 3.6767

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.3080 -60.3158 -59.1425 -7.2728 0.4217 0.0718

JOB |

Energies

Energy Value Units
SCF Done: -496.579583090 Eh
Zero-point correction 0.136524 Eh
Thermal correction to Energy 0.146737 Eh
Thermal correction to Enthalpy 0.147682 Eh
Thermal correction to Gibbs Free Energy 0.100202 Eh
Sum of electronic and zero-point Energies -496.443059 Eh
Sum of electronic and thermal Energies -496.432846 Eh
Sum of electronic and thermal Enthalpies -496.431901 Eh
Sum of electronic and thermal Free Energies -496.479381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9649 -3.1077 0.0003 3.6767

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.9969 -60.6417 -59.1389 7.0955 0.0020 -0.0024

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