GENERAL INFO

Title: 000195152
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118711
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 N 3 O 1
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: -779.750842010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0345 0.3852 -1.5763 1.6231

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.7269 -98.2285 -98.6546 19.6750 -12.3569 -10.2924

JOB |

Energies

Energy Value Units
SCF Done: -779.750824613 Eh
Zero-point correction 0.242359 Eh
Thermal correction to Energy 0.257497 Eh
Thermal correction to Enthalpy 0.258441 Eh
Thermal correction to Gibbs Free Energy 0.198365 Eh
Sum of electronic and zero-point Energies -779.508465 Eh
Sum of electronic and thermal Energies -779.493328 Eh
Sum of electronic and thermal Enthalpies -779.492384 Eh
Sum of electronic and thermal Free Energies -779.552460 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0325 -1.3773 -0.8579 1.6230

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.5460 -87.5745 -108.4854 21.6096 -3.7526 -0.5734

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