GENERAL INFO

Title: 000106474
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84449
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 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: -800.947273577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6994 -1.1118 -0.0031 9.7629

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0297 -86.2769 -100.8093 7.5294 0.8688 -0.8720

JOB |

Energies

Energy Value Units
SCF Done: -800.947262273 Eh
Zero-point correction 0.267644 Eh
Thermal correction to Energy 0.283783 Eh
Thermal correction to Enthalpy 0.284727 Eh
Thermal correction to Gibbs Free Energy 0.223311 Eh
Sum of electronic and zero-point Energies -800.679618 Eh
Sum of electronic and thermal Energies -800.663479 Eh
Sum of electronic and thermal Enthalpies -800.662535 Eh
Sum of electronic and thermal Free Energies -800.723951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6805 1.2624 -0.0732 9.7627

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5279 -86.6440 -100.8572 8.8445 -0.8549 0.0919

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