GENERAL INFO

Title: 000010388
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7635
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 N 2 O 2
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: -800.731091963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 -0.0026 0.0000 0.0028

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8305 -110.4219 -94.7553 0.0204 21.5993 0.0196

JOB |

Energies

Energy Value Units
SCF Done: -800.731091325 Eh
Zero-point correction 0.249567 Eh
Thermal correction to Energy 0.266010 Eh
Thermal correction to Enthalpy 0.266954 Eh
Thermal correction to Gibbs Free Energy 0.204286 Eh
Sum of electronic and zero-point Energies -800.481525 Eh
Sum of electronic and thermal Energies -800.465082 Eh
Sum of electronic and thermal Enthalpies -800.464137 Eh
Sum of electronic and thermal Free Energies -800.526805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 0.0000 0.0026 0.0028

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6571 -93.9293 -110.4231 22.1302 0.0086 0.0014

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