GENERAL INFO

Title: 000262016
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168763
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13N3O
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: -779.714152893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4858 3.1850 1.4534 4.9404

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1318 -110.2236 -115.1124 -3.4202 -0.7051 9.1629

JOB |

Energies

Energy Value Units
SCF Done: -779.714159563 Eh
Zero-point correction 0.241398 Eh
Thermal correction to Energy 0.257475 Eh
Thermal correction to Enthalpy 0.258419 Eh
Thermal correction to Gibbs Free Energy 0.195204 Eh
Sum of electronic and zero-point Energies -779.472762 Eh
Sum of electronic and thermal Energies -779.456685 Eh
Sum of electronic and thermal Enthalpies -779.455741 Eh
Sum of electronic and thermal Free Energies -779.518955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7384 -0.0469 3.2306 4.9411

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6981 -121.1739 -103.0279 -4.4340 -4.1587 -1.0827

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