GENERAL INFO

Title: 000066000
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39748
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 21 N 3 O 4
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: -1238.33579850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5215 -2.8998 -5.1091 5.8977

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7415 -148.2171 -167.9016 24.6983 -12.0046 4.8597

JOB |

Energies

Energy Value Units
SCF Done: -1238.33572525 Eh
Zero-point correction 0.378747 Eh
Thermal correction to Energy 0.403784 Eh
Thermal correction to Enthalpy 0.404728 Eh
Thermal correction to Gibbs Free Energy 0.318966 Eh
Sum of electronic and zero-point Energies -1237.956978 Eh
Sum of electronic and thermal Energies -1237.931941 Eh
Sum of electronic and thermal Enthalpies -1237.930997 Eh
Sum of electronic and thermal Free Energies -1238.016760 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5249 5.0101 -3.0679 5.8982

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2415 -148.8082 -166.8636 16.7449 22.0785 6.0999

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