GENERAL INFO

Title: 000012897
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10447
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: -877.192588119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8829 0.8491 0.2672 1.2537

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3831 -118.4104 -110.7224 5.8227 1.4494 -1.1957

JOB |

Energies

Energy Value Units
SCF Done: -877.192510661 Eh
Zero-point correction 0.277759 Eh
Thermal correction to Energy 0.296193 Eh
Thermal correction to Enthalpy 0.297137 Eh
Thermal correction to Gibbs Free Energy 0.229877 Eh
Sum of electronic and zero-point Energies -876.914752 Eh
Sum of electronic and thermal Energies -876.896318 Eh
Sum of electronic and thermal Enthalpies -876.895374 Eh
Sum of electronic and thermal Free Energies -876.962633 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8080 0.2105 -0.9342 1.2530

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3008 -110.5048 -117.5648 1.1061 -7.0256 0.1722

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