GENERAL INFO

Title: 000109755
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85070
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 20 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: -1180.10544759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8763 -3.3615 0.2816 4.4330

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2914 -145.3815 -163.9510 -11.1220 0.3496 -0.2233

JOB |

Energies

Energy Value Units
SCF Done: -1180.10543228 Eh
Zero-point correction 0.365163 Eh
Thermal correction to Energy 0.389313 Eh
Thermal correction to Enthalpy 0.390257 Eh
Thermal correction to Gibbs Free Energy 0.308677 Eh
Sum of electronic and zero-point Energies -1179.740269 Eh
Sum of electronic and thermal Energies -1179.716119 Eh
Sum of electronic and thermal Enthalpies -1179.715175 Eh
Sum of electronic and thermal Free Energies -1179.796755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8606 -3.3841 0.1312 4.4331

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5566 -145.6707 -163.8953 -11.0501 0.3976 0.1791

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