GENERAL INFO

Title: 000180033
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109765
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 N 4 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: -950.316547058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7841 3.9581 -0.0006 4.3416

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1064 -115.3894 -134.7237 -18.7847 0.0633 -0.0427

JOB |

Energies

Energy Value Units
SCF Done: -950.316555477 Eh
Zero-point correction 0.294844 Eh
Thermal correction to Energy 0.314338 Eh
Thermal correction to Enthalpy 0.315282 Eh
Thermal correction to Gibbs Free Energy 0.245146 Eh
Sum of electronic and zero-point Energies -950.021712 Eh
Sum of electronic and thermal Energies -950.002217 Eh
Sum of electronic and thermal Enthalpies -950.001273 Eh
Sum of electronic and thermal Free Energies -950.071409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8302 -3.9369 0.0001 4.3415

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3873 -115.5639 -134.7240 -18.8274 -0.0011 0.0004

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