GENERAL INFO

Title: 000027936
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18211
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: -688.561532137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6811 -1.0268 -0.2593 1.2592

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6973 -86.5180 -105.9866 4.8880 -0.4166 0.6597

JOB |

Energies

Energy Value Units
SCF Done: -688.561533682 Eh
Zero-point correction 0.251391 Eh
Thermal correction to Energy 0.265051 Eh
Thermal correction to Enthalpy 0.265995 Eh
Thermal correction to Gibbs Free Energy 0.208177 Eh
Sum of electronic and zero-point Energies -688.310143 Eh
Sum of electronic and thermal Energies -688.296483 Eh
Sum of electronic and thermal Enthalpies -688.295539 Eh
Sum of electronic and thermal Free Energies -688.353357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6882 -1.0197 0.2687 1.2592

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7077 -86.4860 -105.9689 -4.6736 -0.4467 -0.9342

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