GENERAL INFO

Title: 000075018
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49384
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 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: -651.185702559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8008 3.1328 -1.1632 4.3603

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8426 -82.2504 -82.1788 -13.1954 4.4954 6.0619

JOB |

Energies

Energy Value Units
SCF Done: -651.185707707 Eh
Zero-point correction 0.204576 Eh
Thermal correction to Energy 0.218085 Eh
Thermal correction to Enthalpy 0.219029 Eh
Thermal correction to Gibbs Free Energy 0.164225 Eh
Sum of electronic and zero-point Energies -650.981132 Eh
Sum of electronic and thermal Energies -650.967622 Eh
Sum of electronic and thermal Enthalpies -650.966678 Eh
Sum of electronic and thermal Free Energies -651.021483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7191 -3.3010 0.8501 4.3604

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4225 -84.2503 -80.9627 13.6122 -3.0400 5.9226

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