GENERAL INFO

Title: 000189280
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117063
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 17 N 5 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: -1081.78314143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0762 -1.3400 0.7140 4.3498

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5402 -132.0473 -148.0405 19.5986 4.1756 2.3900

JOB |

Energies

Energy Value Units
SCF Done: -1081.78312449 Eh
Zero-point correction 0.326536 Eh
Thermal correction to Energy 0.347472 Eh
Thermal correction to Enthalpy 0.348416 Eh
Thermal correction to Gibbs Free Energy 0.275458 Eh
Sum of electronic and zero-point Energies -1081.456588 Eh
Sum of electronic and thermal Energies -1081.435653 Eh
Sum of electronic and thermal Enthalpies -1081.434709 Eh
Sum of electronic and thermal Free Energies -1081.507666 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1174 1.1278 -0.8354 4.3500

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5101 -132.9069 -148.0978 -19.7190 -1.1503 0.3148

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