GENERAL INFO

Title: 000109831
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85009
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 18 N 4 O 3
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: -1177.92613458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5618 -3.8897 -0.1328 4.6595

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1310 -148.1139 -142.8133 -1.5167 -2.3511 7.7622

JOB |

Energies

Energy Value Units
SCF Done: -1177.92611504 Eh
Zero-point correction 0.335105 Eh
Thermal correction to Energy 0.359095 Eh
Thermal correction to Enthalpy 0.360040 Eh
Thermal correction to Gibbs Free Energy 0.278316 Eh
Sum of electronic and zero-point Energies -1177.591010 Eh
Sum of electronic and thermal Energies -1177.567020 Eh
Sum of electronic and thermal Enthalpies -1177.566075 Eh
Sum of electronic and thermal Free Energies -1177.647799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2352 3.9205 1.1590 4.6593

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7232 -142.2139 -148.0705 -4.0368 0.8728 -7.6005

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