GENERAL INFO

Title: 000154379
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97734
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -650.468496525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3864 -3.2662 -6.9292 7.6702

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4439 -95.8671 -107.5901 -1.6449 6.9402 -11.0683

JOB |

Energies

Energy Value Units
SCF Done: -650.468472001 Eh
Zero-point correction 0.242720 Eh
Thermal correction to Energy 0.257167 Eh
Thermal correction to Enthalpy 0.258111 Eh
Thermal correction to Gibbs Free Energy 0.200671 Eh
Sum of electronic and zero-point Energies -650.225752 Eh
Sum of electronic and thermal Energies -650.211305 Eh
Sum of electronic and thermal Enthalpies -650.210361 Eh
Sum of electronic and thermal Free Energies -650.267801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6682 -2.8143 -7.1034 7.6697

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3342 -94.3169 -110.1480 -2.8852 5.1723 -10.4269

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