GENERAL INFO

Title: 000048223
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30569
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 N 2 O 4
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: -952.341526203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7257 -2.0255 -0.0243 3.3959

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5684 -106.1442 -118.1570 12.5623 -3.5676 0.1398

JOB |

Energies

Energy Value Units
SCF Done: -952.341568911 Eh
Zero-point correction 0.283034 Eh
Thermal correction to Energy 0.302550 Eh
Thermal correction to Enthalpy 0.303494 Eh
Thermal correction to Gibbs Free Energy 0.232903 Eh
Sum of electronic and zero-point Energies -952.058535 Eh
Sum of electronic and thermal Energies -952.039019 Eh
Sum of electronic and thermal Enthalpies -952.038075 Eh
Sum of electronic and thermal Free Energies -952.108666 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5173 -2.2705 -0.1906 3.3954

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6387 -107.9949 -118.3895 -11.2375 -3.6400 -0.0768

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