GENERAL INFO

Title: 000191624
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115085
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 N 4 O 2
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: -1143.26535281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1961 -1.4705 -0.4345 1.5458

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9247 -159.2038 -167.9307 -5.2354 -6.2860 -21.3158

JOB |

Energies

Energy Value Units
SCF Done: -1143.26536119 Eh
Zero-point correction 0.384458 Eh
Thermal correction to Energy 0.409527 Eh
Thermal correction to Enthalpy 0.410471 Eh
Thermal correction to Gibbs Free Energy 0.322283 Eh
Sum of electronic and zero-point Energies -1142.880904 Eh
Sum of electronic and thermal Energies -1142.855835 Eh
Sum of electronic and thermal Enthalpies -1142.854890 Eh
Sum of electronic and thermal Free Energies -1142.943078 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0124 -1.3641 -0.7278 1.5461

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8054 -186.0741 -142.7886 -1.3446 0.9442 3.9887

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