GENERAL INFO

Title: 000237895
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144104
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12O3
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: -651.223870235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6487 0.8910 0.1840 2.8006

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4893 -84.8502 -83.0235 -15.6491 -3.9741 -0.4501

JOB |

Energies

Energy Value Units
SCF Done: -651.223844945 Eh
Zero-point correction 0.203006 Eh
Thermal correction to Energy 0.216446 Eh
Thermal correction to Enthalpy 0.217390 Eh
Thermal correction to Gibbs Free Energy 0.161229 Eh
Sum of electronic and zero-point Energies -651.020839 Eh
Sum of electronic and thermal Energies -651.007399 Eh
Sum of electronic and thermal Enthalpies -651.006454 Eh
Sum of electronic and thermal Free Energies -651.062616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6827 -0.8041 -0.0108 2.8007

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7773 -83.8222 -82.9219 -16.7680 0.0048 0.0394

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