GENERAL INFO

Title: 000053001
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33610
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 N 2 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: -798.635382451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9709 -3.1723 -1.8438 3.7955

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0007 -90.3401 -100.3887 -21.5631 1.4128 -7.5922

JOB |

Energies

Energy Value Units
SCF Done: -798.635416226 Eh
Zero-point correction 0.222647 Eh
Thermal correction to Energy 0.237588 Eh
Thermal correction to Enthalpy 0.238532 Eh
Thermal correction to Gibbs Free Energy 0.177762 Eh
Sum of electronic and zero-point Energies -798.412770 Eh
Sum of electronic and thermal Energies -798.397828 Eh
Sum of electronic and thermal Enthalpies -798.396884 Eh
Sum of electronic and thermal Free Energies -798.457654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0192 -2.1544 2.9541 3.7956

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3752 -87.6188 -104.0413 21.4113 -6.7356 0.8387

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