GENERAL INFO

Title: 000000768
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1362
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 1 N 1
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 C*V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -93.2905963672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9152 0.0000 0.0000 2.9152

Quadrupole moment

XX YY ZZ XY XZ YZ
-9.5416 -11.6751 -11.6751 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -93.2905963675 Eh
Zero-point correction 0.015771 Eh
Thermal correction to Energy 0.018320 Eh
Thermal correction to Enthalpy 0.019264 Eh
Thermal correction to Gibbs Free Energy -0.003655 Eh
Sum of electronic and zero-point Energies -93.274826 Eh
Sum of electronic and thermal Energies -93.272276 Eh
Sum of electronic and thermal Enthalpies -93.271332 Eh
Sum of electronic and thermal Free Energies -93.294252 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -2.9152 2.9152

Quadrupole moment

XX YY ZZ XY XZ YZ
-11.6751 -11.6751 -9.9333 0.0000 0.0000 0.0000

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