GENERAL INFO

Title: 000144615
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77071
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: -574.384115580 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9375 -73.4531 -80.9399 0.0000 7.3459 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -574.384186872 Eh
Zero-point correction 0.236134 Eh
Thermal correction to Energy 0.246814 Eh
Thermal correction to Enthalpy 0.247758 Eh
Thermal correction to Gibbs Free Energy 0.200708 Eh
Sum of electronic and zero-point Energies -574.148053 Eh
Sum of electronic and thermal Energies -574.137373 Eh
Sum of electronic and thermal Enthalpies -574.136429 Eh
Sum of electronic and thermal Free Energies -574.183479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4522 -91.6368 -82.2403 0.0001 -0.0001 8.2396

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