GENERAL INFO

Title: 000265359
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166689
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: -535.095066312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0024 -1.8762 -2.1012 3.4561

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7040 -67.2494 -76.7109 -0.3708 -0.6607 6.7674

JOB |

Energies

Energy Value Units
SCF Done: -535.095044102 Eh
Zero-point correction 0.204671 Eh
Thermal correction to Energy 0.215500 Eh
Thermal correction to Enthalpy 0.216444 Eh
Thermal correction to Gibbs Free Energy 0.167604 Eh
Sum of electronic and zero-point Energies -534.890373 Eh
Sum of electronic and thermal Energies -534.879544 Eh
Sum of electronic and thermal Enthalpies -534.878600 Eh
Sum of electronic and thermal Free Energies -534.927440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6908 2.7658 -1.1983 3.4561

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9424 -63.3972 -79.9265 0.8983 0.4596 -2.3250

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