GENERAL INFO

Title: 000210100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122543
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 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: -611.255190849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8636 -2.3709 -0.0298 4.5332

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1974 -74.2937 -91.6278 -3.7316 -1.3291 1.4291

JOB |

Energies

Energy Value Units
SCF Done: -611.255198812 Eh
Zero-point correction 0.218057 Eh
Thermal correction to Energy 0.229481 Eh
Thermal correction to Enthalpy 0.230425 Eh
Thermal correction to Gibbs Free Energy 0.180230 Eh
Sum of electronic and zero-point Energies -611.037141 Eh
Sum of electronic and thermal Energies -611.025718 Eh
Sum of electronic and thermal Enthalpies -611.024773 Eh
Sum of electronic and thermal Free Energies -611.074968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8551 2.3846 -0.0260 4.5331

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2331 -74.4383 -91.6999 -4.0212 1.3436 -1.0847

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