GENERAL INFO

Title: 000195533
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118575
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -835.931054060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8785 -1.8140 1.4872 3.0052

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0679 -108.0129 -114.9339 -4.7730 -3.3917 -2.3366

JOB |

Energies

Energy Value Units
SCF Done: -835.931073640 Eh
Zero-point correction 0.265821 Eh
Thermal correction to Energy 0.281500 Eh
Thermal correction to Enthalpy 0.282444 Eh
Thermal correction to Gibbs Free Energy 0.223113 Eh
Sum of electronic and zero-point Energies -835.665253 Eh
Sum of electronic and thermal Energies -835.649574 Eh
Sum of electronic and thermal Enthalpies -835.648630 Eh
Sum of electronic and thermal Free Energies -835.707961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0484 2.1662 -0.3744 3.0048

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3627 -107.1873 -116.3634 1.7111 6.2548 1.2251

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