GENERAL INFO

Title: 000015939
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11078
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -573.845724245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0058 0.1078 0.1079

Quadrupole moment

XX YY ZZ XY XZ YZ
60.3700 -53.2564 -78.4942 0.1709 0.0018 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -573.845724276 Eh
Zero-point correction 0.235959 Eh
Thermal correction to Energy 0.246980 Eh
Thermal correction to Enthalpy 0.247924 Eh
Thermal correction to Gibbs Free Energy 0.198380 Eh
Sum of electronic and zero-point Energies -573.609765 Eh
Sum of electronic and thermal Energies -573.598745 Eh
Sum of electronic and thermal Enthalpies -573.597801 Eh
Sum of electronic and thermal Free Energies -573.647344 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0009 0.1256 0.1256

Quadrupole moment

XX YY ZZ XY XZ YZ
60.3699 -53.2563 -78.4938 0.1954 -0.0018 0.0002

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