GENERAL INFO

Title: 000042092
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26981
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: -651.160610082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7620 0.3669 1.3467 1.5902

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8289 -78.1653 -88.2822 -5.0186 -8.1896 1.0130

JOB |

Energies

Energy Value Units
SCF Done: -651.160585995 Eh
Zero-point correction 0.203974 Eh
Thermal correction to Energy 0.217417 Eh
Thermal correction to Enthalpy 0.218361 Eh
Thermal correction to Gibbs Free Energy 0.162617 Eh
Sum of electronic and zero-point Energies -650.956612 Eh
Sum of electronic and thermal Energies -650.943169 Eh
Sum of electronic and thermal Enthalpies -650.942225 Eh
Sum of electronic and thermal Free Energies -650.997969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7552 0.6464 1.2412 1.5902

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0930 -78.0700 -88.2334 -6.6735 -6.9050 -1.0490

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