GENERAL INFO

Title: 000051982
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34196
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 N 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: -688.553520350 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5958 -5.2219 1.3147 5.6163

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8063 -111.5276 -94.1285 -8.9306 3.6905 7.5740

JOB |

Energies

Energy Value Units
SCF Done: -688.553512928 Eh
Zero-point correction 0.247204 Eh
Thermal correction to Energy 0.262239 Eh
Thermal correction to Enthalpy 0.263184 Eh
Thermal correction to Gibbs Free Energy 0.202996 Eh
Sum of electronic and zero-point Energies -688.306309 Eh
Sum of electronic and thermal Energies -688.291274 Eh
Sum of electronic and thermal Enthalpies -688.290329 Eh
Sum of electronic and thermal Free Energies -688.350517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7355 -5.2550 0.9557 5.6161

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2876 -113.4271 -93.5405 -7.8748 2.0676 6.9236

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