GENERAL INFO

Title: 000145852
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79083
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: -1105.13106023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2126 2.9165 -3.2267 11.1002

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.6112 -134.3171 -147.5639 10.0160 -2.4515 7.2033

JOB |

Energies

Energy Value Units
SCF Done: -1105.13111927 Eh
Zero-point correction 0.379317 Eh
Thermal correction to Energy 0.402737 Eh
Thermal correction to Enthalpy 0.403681 Eh
Thermal correction to Gibbs Free Energy 0.323338 Eh
Sum of electronic and zero-point Energies -1104.751803 Eh
Sum of electronic and thermal Energies -1104.728382 Eh
Sum of electronic and thermal Enthalpies -1104.727438 Eh
Sum of electronic and thermal Free Energies -1104.807781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.9318 4.1169 -2.7604 11.0999

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.8163 -137.9213 -145.7943 13.6266 -0.8766 8.1689

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