GENERAL INFO

Title: 000147974
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80542
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 28 N 4 O 3
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: -1221.95395365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3916 0.2726 -0.7649 0.9015

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5470 -139.4640 -160.0056 10.0013 -8.9401 4.4069

JOB |

Energies

Energy Value Units
SCF Done: -1221.95393948 Eh
Zero-point correction 0.454733 Eh
Thermal correction to Energy 0.483389 Eh
Thermal correction to Enthalpy 0.484333 Eh
Thermal correction to Gibbs Free Energy 0.391391 Eh
Sum of electronic and zero-point Energies -1221.499206 Eh
Sum of electronic and thermal Energies -1221.470551 Eh
Sum of electronic and thermal Enthalpies -1221.469607 Eh
Sum of electronic and thermal Free Energies -1221.562548 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3956 -0.2672 -0.7648 0.9015

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4889 -139.5313 -160.2338 9.6941 9.4259 -4.2089

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