GENERAL INFO

Title: 000126108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65649
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -1105.22285308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4540 1.8144 -2.0109 2.7463

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.0880 -132.4272 -153.5359 -26.1123 11.2775 2.5704

JOB |

Energies

Energy Value Units
SCF Done: -1105.22281488 Eh
Zero-point correction 0.383720 Eh
Thermal correction to Energy 0.405264 Eh
Thermal correction to Enthalpy 0.406208 Eh
Thermal correction to Gibbs Free Energy 0.329825 Eh
Sum of electronic and zero-point Energies -1104.839095 Eh
Sum of electronic and thermal Energies -1104.817551 Eh
Sum of electronic and thermal Enthalpies -1104.816607 Eh
Sum of electronic and thermal Free Energies -1104.892990 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5189 1.8282 1.9829 2.7465

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.4641 -131.1936 -153.0065 25.5010 10.8045 -2.0277

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