GENERAL INFO

Title: 000151531
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99346
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 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: -1219.54137701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.3674 -0.6447 -0.9701 11.4270

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.1218 -151.9721 -158.1484 20.5040 1.1882 4.7055

JOB |

Energies

Energy Value Units
SCF Done: -1219.54136240 Eh
Zero-point correction 0.411649 Eh
Thermal correction to Energy 0.437332 Eh
Thermal correction to Enthalpy 0.438276 Eh
Thermal correction to Gibbs Free Energy 0.353722 Eh
Sum of electronic and zero-point Energies -1219.129714 Eh
Sum of electronic and thermal Energies -1219.104031 Eh
Sum of electronic and thermal Enthalpies -1219.103087 Eh
Sum of electronic and thermal Free Energies -1219.187640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.2382 -1.4715 -1.4570 11.4274

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.0189 -148.7147 -160.6615 15.1003 -5.8759 3.0789

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