GENERAL INFO

Title: 000102341
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82082
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 N 4
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: -759.805865260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0344 -3.8877 -0.0059 3.8879

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3990 -90.2168 -101.1758 0.0757 -9.5139 -0.0045

JOB |

Energies

Energy Value Units
SCF Done: -759.805916795 Eh
Zero-point correction 0.251438 Eh
Thermal correction to Energy 0.267360 Eh
Thermal correction to Enthalpy 0.268304 Eh
Thermal correction to Gibbs Free Energy 0.203436 Eh
Sum of electronic and zero-point Energies -759.554479 Eh
Sum of electronic and thermal Energies -759.538557 Eh
Sum of electronic and thermal Enthalpies -759.537613 Eh
Sum of electronic and thermal Free Energies -759.602481 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0425 -3.8877 0.0124 3.8880

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7742 -88.8634 -98.7983 -0.0461 -9.6856 0.0281

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