GENERAL INFO

Title: 000150345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100007
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: -1143.31409235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7205 0.2178 2.3265 9.9974

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8315 -138.9306 -161.2700 -9.2603 4.9833 2.3600

JOB |

Energies

Energy Value Units
SCF Done: -1143.31405107 Eh
Zero-point correction 0.390072 Eh
Thermal correction to Energy 0.412521 Eh
Thermal correction to Enthalpy 0.413465 Eh
Thermal correction to Gibbs Free Energy 0.336518 Eh
Sum of electronic and zero-point Energies -1142.923979 Eh
Sum of electronic and thermal Energies -1142.901530 Eh
Sum of electronic and thermal Enthalpies -1142.900586 Eh
Sum of electronic and thermal Free Energies -1142.977533 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5979 2.5059 1.2479 9.9978

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2232 -142.8655 -158.6308 -1.5824 8.2307 -7.3122

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