GENERAL INFO

Title: 000215236
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127496
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14N3
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -514.720315501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5047 3.2612 0.2935 3.6035

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.2440 -49.9136 -69.0944 -0.1241 -1.3685 0.0469

JOB |

Energies

Energy Value Units
SCF Done: -514.720313343 Eh
Zero-point correction 0.221305 Eh
Thermal correction to Energy 0.233738 Eh
Thermal correction to Enthalpy 0.234682 Eh
Thermal correction to Gibbs Free Energy 0.181723 Eh
Sum of electronic and zero-point Energies -514.499008 Eh
Sum of electronic and thermal Energies -514.486576 Eh
Sum of electronic and thermal Enthalpies -514.485631 Eh
Sum of electronic and thermal Free Energies -514.538591 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3645 3.2033 0.0008 3.4818

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.2614 -50.0049 -69.1651 0.1308 -0.0002 -0.0070

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