GENERAL INFO

Title: 000118937
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89353
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: -688.525476732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9170 2.3701 0.3887 3.7785

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3492 -111.0274 -96.4711 11.4100 1.9484 1.5380

JOB |

Energies

Energy Value Units
SCF Done: -688.525447168 Eh
Zero-point correction 0.248818 Eh
Thermal correction to Energy 0.263611 Eh
Thermal correction to Enthalpy 0.264555 Eh
Thermal correction to Gibbs Free Energy 0.204399 Eh
Sum of electronic and zero-point Energies -688.276629 Eh
Sum of electronic and thermal Energies -688.261836 Eh
Sum of electronic and thermal Enthalpies -688.260892 Eh
Sum of electronic and thermal Free Energies -688.321048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4125 -2.6714 1.1487 3.7783

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9727 -113.8768 -97.3341 7.2958 -3.9689 3.4405

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