GENERAL INFO

Title: 000110993
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88714
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 N 4 O 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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -912.364936124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5927 -3.5824 -0.2578 5.8304

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1958 -126.2618 -116.3107 -17.3149 -8.6327 -11.7641

JOB |

Energies

Energy Value Units
SCF Done: -912.364886669 Eh
Zero-point correction 0.294796 Eh
Thermal correction to Energy 0.312764 Eh
Thermal correction to Enthalpy 0.313709 Eh
Thermal correction to Gibbs Free Energy 0.246616 Eh
Sum of electronic and zero-point Energies -912.070090 Eh
Sum of electronic and thermal Energies -912.052122 Eh
Sum of electronic and thermal Enthalpies -912.051178 Eh
Sum of electronic and thermal Free Energies -912.118271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3727 3.8396 -0.3605 5.8303

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3974 -131.3182 -113.1777 18.5629 5.1671 -9.8287

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