GENERAL INFO

Title: 000139005
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71616
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: -800.737145481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7513 -0.0071 1.1978 8.8329

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7435 -94.5065 -110.9085 0.0447 0.6041 -0.0063

JOB |

Energies

Energy Value Units
SCF Done: -800.737140505 Eh
Zero-point correction 0.251574 Eh
Thermal correction to Energy 0.267825 Eh
Thermal correction to Enthalpy 0.268769 Eh
Thermal correction to Gibbs Free Energy 0.204352 Eh
Sum of electronic and zero-point Energies -800.485567 Eh
Sum of electronic and thermal Energies -800.469316 Eh
Sum of electronic and thermal Enthalpies -800.468371 Eh
Sum of electronic and thermal Free Energies -800.532789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7579 -0.0005 1.1487 8.8329

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7787 -94.5064 -110.9145 -0.0038 -0.6546 -0.0015

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