GENERAL INFO

Title: 000070312
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47202
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -573.892071977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5477 1.8742 0.0043 3.1628

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1079 -55.7348 -72.7272 13.8775 0.5655 0.1018

JOB |

Energies

Energy Value Units
SCF Done: -573.892068282 Eh
Zero-point correction 0.169555 Eh
Thermal correction to Energy 0.181500 Eh
Thermal correction to Enthalpy 0.182444 Eh
Thermal correction to Gibbs Free Energy 0.129011 Eh
Sum of electronic and zero-point Energies -573.722513 Eh
Sum of electronic and thermal Energies -573.710569 Eh
Sum of electronic and thermal Enthalpies -573.709624 Eh
Sum of electronic and thermal Free Energies -573.763057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4739 -1.9626 0.1732 3.1626

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6527 -56.7302 -72.7474 -14.4449 0.2563 0.6737

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