GENERAL INFO

Title: 000015107
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8953
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: -574.400542076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6914 2.0137 0.9712 3.4989

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2370 -75.2554 -88.7412 6.7229 4.5072 -0.2506

JOB |

Energies

Energy Value Units
SCF Done: -574.400550037 Eh
Zero-point correction 0.233489 Eh
Thermal correction to Energy 0.246439 Eh
Thermal correction to Enthalpy 0.247383 Eh
Thermal correction to Gibbs Free Energy 0.193860 Eh
Sum of electronic and zero-point Energies -574.167061 Eh
Sum of electronic and thermal Energies -574.154111 Eh
Sum of electronic and thermal Enthalpies -574.153167 Eh
Sum of electronic and thermal Free Energies -574.206690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7543 -1.9626 0.8966 3.4988

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9359 -75.7213 -88.8503 6.0538 -3.8421 0.7641

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