GENERAL INFO

Title: 000198990
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119077
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -1067.14285897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8374 0.2642 -0.9817 1.3171

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0727 -135.5508 -140.5228 1.1851 -6.6053 2.2619

JOB |

Energies

Energy Value Units
SCF Done: -1067.14275375 Eh
Zero-point correction 0.374687 Eh
Thermal correction to Energy 0.395953 Eh
Thermal correction to Enthalpy 0.396897 Eh
Thermal correction to Gibbs Free Energy 0.322013 Eh
Sum of electronic and zero-point Energies -1066.768066 Eh
Sum of electronic and thermal Energies -1066.746801 Eh
Sum of electronic and thermal Enthalpies -1066.745856 Eh
Sum of electronic and thermal Free Energies -1066.820741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8403 0.3624 0.9475 1.3172

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0614 -136.1006 -139.9228 -1.8064 -6.4387 -2.7496

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