GENERAL INFO

Title: 000184144
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112898
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 30 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: -1303.13374886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4050 -0.0974 -1.5250 1.5808

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.5474 -147.8836 -174.4802 -13.2766 2.1678 -5.2388

JOB |

Energies

Energy Value Units
SCF Done: -1303.13374439 Eh
Zero-point correction 0.493063 Eh
Thermal correction to Energy 0.520713 Eh
Thermal correction to Enthalpy 0.521657 Eh
Thermal correction to Gibbs Free Energy 0.435786 Eh
Sum of electronic and zero-point Energies -1302.640681 Eh
Sum of electronic and thermal Energies -1302.613031 Eh
Sum of electronic and thermal Enthalpies -1302.612087 Eh
Sum of electronic and thermal Free Energies -1302.697959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4104 -0.0588 1.5254 1.5807

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.6337 -148.5360 -174.7524 14.6799 1.8662 4.7957

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