GENERAL INFO

Title: 000155055
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96536
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: -496.525246891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7700 1.6897 -0.7331 4.1959

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8704 -58.3841 -62.8260 5.1577 -2.5190 -6.1558

JOB |

Energies

Energy Value Units
SCF Done: -496.525235843 Eh
Zero-point correction 0.135985 Eh
Thermal correction to Energy 0.145599 Eh
Thermal correction to Enthalpy 0.146544 Eh
Thermal correction to Gibbs Free Energy 0.101170 Eh
Sum of electronic and zero-point Energies -496.389251 Eh
Sum of electronic and thermal Energies -496.379636 Eh
Sum of electronic and thermal Enthalpies -496.378692 Eh
Sum of electronic and thermal Free Energies -496.424066 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6316 -2.0162 0.5918 4.1957

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3547 -59.0805 -62.9444 -4.7087 3.0375 -5.9869

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