GENERAL INFO

Title: 000158456
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97076
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 N 3 O 6
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: -1391.04410671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0062 3.7394 -0.8911 6.3119

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9217 -163.2000 -169.3149 -14.2931 -12.5039 -7.0332

JOB |

Energies

Energy Value Units
SCF Done: -1391.04410938 Eh
Zero-point correction 0.431307 Eh
Thermal correction to Energy 0.459996 Eh
Thermal correction to Enthalpy 0.460940 Eh
Thermal correction to Gibbs Free Energy 0.366773 Eh
Sum of electronic and zero-point Energies -1390.612803 Eh
Sum of electronic and thermal Energies -1390.584114 Eh
Sum of electronic and thermal Enthalpies -1390.583170 Eh
Sum of electronic and thermal Free Energies -1390.677337 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9807 -3.7380 -1.0295 6.3119

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6655 -163.5422 -169.3685 -14.3114 11.6932 7.4352

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