GENERAL INFO

Title: 000181401
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106205
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 28 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: -1146.88477175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0830 -0.3784 -3.6647 3.8400

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4745 -164.6146 -159.3266 4.5035 3.9268 1.7087

JOB |

Energies

Energy Value Units
SCF Done: -1146.88477112 Eh
Zero-point correction 0.452269 Eh
Thermal correction to Energy 0.478952 Eh
Thermal correction to Enthalpy 0.479897 Eh
Thermal correction to Gibbs Free Energy 0.392875 Eh
Sum of electronic and zero-point Energies -1146.432503 Eh
Sum of electronic and thermal Energies -1146.405819 Eh
Sum of electronic and thermal Enthalpies -1146.404875 Eh
Sum of electronic and thermal Free Energies -1146.491896 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7541 -0.4625 3.7365 3.8398

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0541 -165.2418 -159.6717 2.0871 -1.4324 -0.2832

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