GENERAL INFO

Title: 000063844
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40372
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 N 5 O 1
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: -1123.43277420 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4254 -1.1196 -0.3163 1.8399

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3562 -148.7655 -148.4319 -5.0811 2.7285 -6.7499

JOB |

Energies

Energy Value Units
SCF Done: -1123.43275002 Eh
Zero-point correction 0.399774 Eh
Thermal correction to Energy 0.422218 Eh
Thermal correction to Enthalpy 0.423162 Eh
Thermal correction to Gibbs Free Energy 0.347521 Eh
Sum of electronic and zero-point Energies -1123.032976 Eh
Sum of electronic and thermal Energies -1123.010532 Eh
Sum of electronic and thermal Enthalpies -1123.009588 Eh
Sum of electronic and thermal Free Energies -1123.085229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1690 -1.3985 0.2527 1.8401

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9589 -145.7515 -147.9957 11.5515 2.3727 7.5782

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