GENERAL INFO

Title: 000193412
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116027
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: -496.516705717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8476 3.6405 -0.7463 3.8116

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1508 -62.7152 -55.6831 10.9765 -3.0509 1.9737

JOB |

Energies

Energy Value Units
SCF Done: -496.516720060 Eh
Zero-point correction 0.133607 Eh
Thermal correction to Energy 0.144120 Eh
Thermal correction to Enthalpy 0.145064 Eh
Thermal correction to Gibbs Free Energy 0.095478 Eh
Sum of electronic and zero-point Energies -496.383114 Eh
Sum of electronic and thermal Energies -496.372600 Eh
Sum of electronic and thermal Enthalpies -496.371656 Eh
Sum of electronic and thermal Free Energies -496.421242 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2317 3.5818 0.4265 3.8116

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4361 -59.5693 -55.2856 10.9388 0.7739 -1.0119

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