GENERAL INFO

Title: 000238430
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145507
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: -535.123688791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7980 -0.0002 -0.2590 0.8390

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2561 -65.5747 -82.0466 0.0147 -0.3656 -0.0052

JOB |

Energies

Energy Value Units
SCF Done: -535.123685948 Eh
Zero-point correction 0.204944 Eh
Thermal correction to Energy 0.216080 Eh
Thermal correction to Enthalpy 0.217025 Eh
Thermal correction to Gibbs Free Energy 0.165571 Eh
Sum of electronic and zero-point Energies -534.918742 Eh
Sum of electronic and thermal Energies -534.907606 Eh
Sum of electronic and thermal Enthalpies -534.906661 Eh
Sum of electronic and thermal Free Energies -534.958115 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7995 -0.0004 0.2545 0.8390

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3115 -65.5747 -82.0403 0.0002 -0.2664 -0.0013

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