GENERAL INFO

Title: 000265004
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166957
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14N4
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: -797.888584766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9530 -0.8419 0.1422 1.2795

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0992 -97.3700 -109.7798 -3.1200 -1.3405 -2.3685

JOB |

Energies

Energy Value Units
SCF Done: -797.888595752 Eh
Zero-point correction 0.258719 Eh
Thermal correction to Energy 0.274452 Eh
Thermal correction to Enthalpy 0.275397 Eh
Thermal correction to Gibbs Free Energy 0.214906 Eh
Sum of electronic and zero-point Energies -797.629877 Eh
Sum of electronic and thermal Energies -797.614143 Eh
Sum of electronic and thermal Enthalpies -797.613199 Eh
Sum of electronic and thermal Free Energies -797.673690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0818 0.6701 0.1342 1.2796

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9686 -98.1517 -109.9579 -2.3881 0.7642 2.2183

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