GENERAL INFO

Title: 000113751
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87443
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: -1227.93193655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6846 -2.0024 0.5410 2.1843

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.7408 -171.0402 -161.5509 11.1900 -10.8343 -0.7846

JOB |

Energies

Energy Value Units
SCF Done: -1227.93181482 Eh
Zero-point correction 0.484457 Eh
Thermal correction to Energy 0.512786 Eh
Thermal correction to Enthalpy 0.513730 Eh
Thermal correction to Gibbs Free Energy 0.420722 Eh
Sum of electronic and zero-point Energies -1227.447358 Eh
Sum of electronic and thermal Energies -1227.419029 Eh
Sum of electronic and thermal Enthalpies -1227.418085 Eh
Sum of electronic and thermal Free Energies -1227.511093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8086 -1.7736 -0.9859 2.1843

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.4614 -171.9612 -161.8886 -8.2090 -13.0623 -2.3690

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