GENERAL INFO

Title: 000066725
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39189
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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -574.400221008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6917 2.0666 -0.0068 4.2308

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7593 -77.4716 -88.2591 -4.5347 -0.0230 -0.0078

JOB |

Energies

Energy Value Units
SCF Done: -574.400209396 Eh
Zero-point correction 0.231147 Eh
Thermal correction to Energy 0.244407 Eh
Thermal correction to Enthalpy 0.245351 Eh
Thermal correction to Gibbs Free Energy 0.191208 Eh
Sum of electronic and zero-point Energies -574.169062 Eh
Sum of electronic and thermal Energies -574.155802 Eh
Sum of electronic and thermal Enthalpies -574.154858 Eh
Sum of electronic and thermal Free Energies -574.209002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7135 2.0274 0.0054 4.2308

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5814 -77.4587 -88.2590 4.9646 -0.0196 0.0020

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