GENERAL INFO

Title: 000045494
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28212
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 N 2 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: -1185.27822881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1693 5.5214 0.4401 6.3815

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.1721 -146.4042 -156.9560 22.8474 1.2096 -0.5399

JOB |

Energies

Energy Value Units
SCF Done: -1185.27816534 Eh
Zero-point correction 0.404437 Eh
Thermal correction to Energy 0.429729 Eh
Thermal correction to Enthalpy 0.430673 Eh
Thermal correction to Gibbs Free Energy 0.344129 Eh
Sum of electronic and zero-point Energies -1184.873729 Eh
Sum of electronic and thermal Energies -1184.848437 Eh
Sum of electronic and thermal Enthalpies -1184.847492 Eh
Sum of electronic and thermal Free Energies -1184.934036 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0199 5.6077 0.3916 6.3812

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.3269 -147.6829 -156.9476 23.4830 1.0566 -0.6396

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