GENERAL INFO

Title: 000218260
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129603
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12N2
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: -535.155607324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4893 3.3170 -0.0010 4.1472

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6457 -78.0855 -72.9561 5.2025 -0.0010 0.0028

JOB |

Energies

Energy Value Units
SCF Done: -535.155607587 Eh
Zero-point correction 0.203220 Eh
Thermal correction to Energy 0.213675 Eh
Thermal correction to Enthalpy 0.214619 Eh
Thermal correction to Gibbs Free Energy 0.166672 Eh
Sum of electronic and zero-point Energies -534.952388 Eh
Sum of electronic and thermal Energies -534.941932 Eh
Sum of electronic and thermal Enthalpies -534.940988 Eh
Sum of electronic and thermal Free Energies -534.988936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4842 3.3208 0.0008 4.1472

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1404 -78.3736 -72.9561 4.8016 0.0017 0.0001

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