GENERAL INFO

Title: 000090608
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62735
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -797.849507824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.8295 -0.0656 0.3770 13.8348

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1593 -116.9793 -119.5048 -1.7199 1.5434 5.0264

JOB |

Energies

Energy Value Units
SCF Done: -797.849471985 Eh
Zero-point correction 0.254561 Eh
Thermal correction to Energy 0.273555 Eh
Thermal correction to Enthalpy 0.274500 Eh
Thermal correction to Gibbs Free Energy 0.205792 Eh
Sum of electronic and zero-point Energies -797.594911 Eh
Sum of electronic and thermal Energies -797.575917 Eh
Sum of electronic and thermal Enthalpies -797.574972 Eh
Sum of electronic and thermal Free Energies -797.643680 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.8352 0.1065 -0.0149 13.8357

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1463 -123.2564 -113.3701 2.7232 0.3339 -1.8059

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