GENERAL INFO

Title: 000215295
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127463
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: -797.861342577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1217 3.0871 -1.9141 3.6344

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7558 -106.5629 -111.5112 -0.7581 -1.6027 -3.5507

JOB |

Energies

Energy Value Units
SCF Done: -797.861360003 Eh
Zero-point correction 0.258828 Eh
Thermal correction to Energy 0.274663 Eh
Thermal correction to Enthalpy 0.275608 Eh
Thermal correction to Gibbs Free Energy 0.214689 Eh
Sum of electronic and zero-point Energies -797.602532 Eh
Sum of electronic and thermal Energies -797.586697 Eh
Sum of electronic and thermal Enthalpies -797.585752 Eh
Sum of electronic and thermal Free Energies -797.646671 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1096 3.5899 -0.5559 3.6343

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8358 -105.1602 -113.0987 0.0741 -2.3482 -1.0429

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