GENERAL INFO

Title: 000024070
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17998
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -1151.85281505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3319 3.5334 1.1873 4.9996

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.8354 -159.6076 -149.4370 -4.2869 6.4334 -0.6715

JOB |

Energies

Energy Value Units
SCF Done: -1151.85275517 Eh
Zero-point correction 0.469569 Eh
Thermal correction to Energy 0.498796 Eh
Thermal correction to Enthalpy 0.499740 Eh
Thermal correction to Gibbs Free Energy 0.405264 Eh
Sum of electronic and zero-point Energies -1151.383186 Eh
Sum of electronic and thermal Energies -1151.353959 Eh
Sum of electronic and thermal Enthalpies -1151.353015 Eh
Sum of electronic and thermal Free Energies -1151.447491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3600 3.1333 -1.9724 4.9997

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.6832 -159.4230 -150.4263 4.9986 5.8057 3.0217

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