GENERAL INFO

Title: 000289944
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182983
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H30N4O2
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: -1186.12306672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2272 -3.1996 2.6406 5.9227

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2015 -166.6394 -170.0159 -7.5634 -12.2903 -6.6001

JOB |

Energies

Energy Value Units
SCF Done: -1186.12299711 Eh
Zero-point correction 0.483565 Eh
Thermal correction to Energy 0.510272 Eh
Thermal correction to Enthalpy 0.511216 Eh
Thermal correction to Gibbs Free Energy 0.422230 Eh
Sum of electronic and zero-point Energies -1185.639432 Eh
Sum of electronic and thermal Energies -1185.612725 Eh
Sum of electronic and thermal Enthalpies -1185.611781 Eh
Sum of electronic and thermal Free Energies -1185.700767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4862 -3.4606 -1.7220 5.9218

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1367 -165.7017 -172.5145 4.4875 -13.4891 5.4665

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