GENERAL INFO

Title: 000235264
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137555
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12N2
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: -611.246031082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2912 -2.3399 -0.0040 2.6725

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7213 -76.3417 -93.2901 12.3599 0.0267 -0.0069

JOB |

Energies

Energy Value Units
SCF Done: -611.246029862 Eh
Zero-point correction 0.215208 Eh
Thermal correction to Energy 0.227611 Eh
Thermal correction to Enthalpy 0.228555 Eh
Thermal correction to Gibbs Free Energy 0.175572 Eh
Sum of electronic and zero-point Energies -611.030822 Eh
Sum of electronic and thermal Energies -611.018419 Eh
Sum of electronic and thermal Enthalpies -611.017475 Eh
Sum of electronic and thermal Free Energies -611.070458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2641 -2.3546 0.0043 2.6725

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2756 -76.7420 -93.2902 -12.6700 0.0223 -0.0038

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