GENERAL INFO

Title: 000133106
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68531
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: -574.303485734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6732 1.6016 0.4795 3.1530

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1343 -86.2073 -83.1419 -7.7657 -3.8086 -0.3555

JOB |

Energies

Energy Value Units
SCF Done: -574.303442550 Eh
Zero-point correction 0.229917 Eh
Thermal correction to Energy 0.243197 Eh
Thermal correction to Enthalpy 0.244141 Eh
Thermal correction to Gibbs Free Energy 0.187984 Eh
Sum of electronic and zero-point Energies -574.073526 Eh
Sum of electronic and thermal Energies -574.060246 Eh
Sum of electronic and thermal Enthalpies -574.059301 Eh
Sum of electronic and thermal Free Energies -574.115458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7318 -1.5677 -0.1525 3.1534

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7547 -85.3166 -83.4396 -9.2048 -1.1242 -0.3851

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