GENERAL INFO

Title: 000011445
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7215
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: -650.472650753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -0.0004 -0.0004 0.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5902 -83.2356 -99.8199 -1.0062 0.4100 0.3148

JOB |

Energies

Energy Value Units
SCF Done: -650.472700474 Eh
Zero-point correction 0.240767 Eh
Thermal correction to Energy 0.255536 Eh
Thermal correction to Enthalpy 0.256481 Eh
Thermal correction to Gibbs Free Energy 0.197095 Eh
Sum of electronic and zero-point Energies -650.231933 Eh
Sum of electronic and thermal Energies -650.217164 Eh
Sum of electronic and thermal Enthalpies -650.216220 Eh
Sum of electronic and thermal Free Energies -650.275606 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 0.0004 -0.0004 0.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4607 -83.3475 -99.8352 -0.2501 0.0120 -0.0132

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