GENERAL INFO

Title: 000297493
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187049
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: -535.069722241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6126 -5.3443 -0.7313 5.4288

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2575 -84.2081 -77.9563 -8.9127 0.8203 3.1647

JOB |

Energies

Energy Value Units
SCF Done: -535.069793922 Eh
Zero-point correction 0.204329 Eh
Thermal correction to Energy 0.214666 Eh
Thermal correction to Enthalpy 0.215610 Eh
Thermal correction to Gibbs Free Energy 0.168799 Eh
Sum of electronic and zero-point Energies -534.865465 Eh
Sum of electronic and thermal Energies -534.855128 Eh
Sum of electronic and thermal Enthalpies -534.854184 Eh
Sum of electronic and thermal Free Energies -534.900995 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4180 -5.4069 -0.2460 5.4286

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3616 -87.5887 -78.6420 -5.5206 0.4553 4.3886

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