GENERAL INFO

Title: 000052946
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33623
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -877.191032052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0603 1.0806 -1.2840 1.9851

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5444 -120.3222 -113.1886 -3.2703 7.9881 -2.9176

JOB |

Energies

Energy Value Units
SCF Done: -877.191041991 Eh
Zero-point correction 0.278307 Eh
Thermal correction to Energy 0.296588 Eh
Thermal correction to Enthalpy 0.297532 Eh
Thermal correction to Gibbs Free Energy 0.229845 Eh
Sum of electronic and zero-point Energies -876.912734 Eh
Sum of electronic and thermal Energies -876.894454 Eh
Sum of electronic and thermal Enthalpies -876.893510 Eh
Sum of electronic and thermal Free Energies -876.961197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0872 1.1419 1.2058 1.9850

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8112 -120.0003 -113.8289 2.8353 7.0815 3.1551

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