GENERAL INFO

Title: 000062348
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44380
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -535.813787486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0786 0.5396 0.9197 3.2580

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4684 -48.4826 -68.2532 2.9287 -3.0042 -0.1175

JOB |

Energies

Energy Value Units
SCF Done: -535.813773972 Eh
Zero-point correction 0.164603 Eh
Thermal correction to Energy 0.175863 Eh
Thermal correction to Enthalpy 0.176807 Eh
Thermal correction to Gibbs Free Energy 0.126939 Eh
Sum of electronic and zero-point Energies -535.649171 Eh
Sum of electronic and thermal Energies -535.637911 Eh
Sum of electronic and thermal Enthalpies -535.636967 Eh
Sum of electronic and thermal Free Energies -535.686835 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0032 -1.0498 0.7038 3.2583

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4143 -49.3052 -68.5129 3.3811 2.5590 1.1503

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