GENERAL INFO

Title: 000145848
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79097
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: -1105.13125932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3882 2.3505 0.9677 2.5714

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4702 -127.8590 -156.1157 -2.7706 1.7844 -10.0840

JOB |

Energies

Energy Value Units
SCF Done: -1105.13123125 Eh
Zero-point correction 0.379237 Eh
Thermal correction to Energy 0.402606 Eh
Thermal correction to Enthalpy 0.403550 Eh
Thermal correction to Gibbs Free Energy 0.323946 Eh
Sum of electronic and zero-point Energies -1104.751994 Eh
Sum of electronic and thermal Energies -1104.728625 Eh
Sum of electronic and thermal Enthalpies -1104.727681 Eh
Sum of electronic and thermal Free Energies -1104.807285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0061 -2.1599 -1.3955 2.5715

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8730 -125.4070 -158.8573 -1.3425 -0.8255 -4.4810

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