GENERAL INFO

Title: 000178101
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104813
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 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: -1028.86951272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8408 5.8133 1.2692 6.2285

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6258 -127.0913 -142.4959 -27.6463 5.7734 -5.2948

JOB |

Energies

Energy Value Units
SCF Done: -1028.86951270 Eh
Zero-point correction 0.354223 Eh
Thermal correction to Energy 0.375839 Eh
Thermal correction to Enthalpy 0.376783 Eh
Thermal correction to Gibbs Free Energy 0.300074 Eh
Sum of electronic and zero-point Energies -1028.515290 Eh
Sum of electronic and thermal Energies -1028.493674 Eh
Sum of electronic and thermal Enthalpies -1028.492730 Eh
Sum of electronic and thermal Free Energies -1028.569439 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8826 5.7512 -1.4743 6.2285

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3703 -126.6446 -142.9177 28.6542 4.4129 4.6272

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