GENERAL INFO

Title: 000044863
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28573
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 30 N 2 O 3
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: -1227.97233818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5894 1.0666 -2.2610 2.5685

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.5912 -184.3823 -159.1333 -4.7336 19.0391 10.3775

JOB |

Energies

Energy Value Units
SCF Done: -1227.97232403 Eh
Zero-point correction 0.486426 Eh
Thermal correction to Energy 0.514121 Eh
Thermal correction to Enthalpy 0.515065 Eh
Thermal correction to Gibbs Free Energy 0.422692 Eh
Sum of electronic and zero-point Energies -1227.485898 Eh
Sum of electronic and thermal Energies -1227.458203 Eh
Sum of electronic and thermal Enthalpies -1227.457259 Eh
Sum of electronic and thermal Free Energies -1227.549632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4899 1.1979 -2.2185 2.5684

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.1453 -184.8621 -161.0925 -5.7759 21.0509 7.4066

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