GENERAL INFO

Title: 000064109
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40248
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 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: -951.606631329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9850 -2.1631 0.0093 3.6864

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1090 -109.6136 -132.9483 10.6671 2.9996 -1.5027

JOB |

Energies

Energy Value Units
SCF Done: -951.606614845 Eh
Zero-point correction 0.321097 Eh
Thermal correction to Energy 0.340740 Eh
Thermal correction to Enthalpy 0.341684 Eh
Thermal correction to Gibbs Free Energy 0.269525 Eh
Sum of electronic and zero-point Energies -951.285518 Eh
Sum of electronic and thermal Energies -951.265875 Eh
Sum of electronic and thermal Enthalpies -951.264931 Eh
Sum of electronic and thermal Free Energies -951.337090 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0160 -2.1195 0.0379 3.6864

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3181 -109.6242 -132.8703 10.1749 3.1787 -1.0459

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