GENERAL INFO

Title: 000029835
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21178
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 N 3
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: -628.486943872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7930 -0.1037 -2.4968 3.7477

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4186 -77.3203 -87.6044 -10.7624 0.4086 4.6987

JOB |

Energies

Energy Value Units
SCF Done: -628.486940918 Eh
Zero-point correction 0.228576 Eh
Thermal correction to Energy 0.241100 Eh
Thermal correction to Enthalpy 0.242044 Eh
Thermal correction to Gibbs Free Energy 0.188402 Eh
Sum of electronic and zero-point Energies -628.258365 Eh
Sum of electronic and thermal Energies -628.245841 Eh
Sum of electronic and thermal Enthalpies -628.244897 Eh
Sum of electronic and thermal Free Energies -628.298539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8243 -0.0023 -2.4636 3.7478

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5705 -77.8475 -87.3037 -11.0852 0.2800 -4.9689

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