GENERAL INFO

Title: 000057668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35898
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 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: -1150.68095370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7314 -1.7072 -0.2243 4.1095

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7256 -144.7925 -154.5778 -2.8917 -2.6760 -5.2205

JOB |

Energies

Energy Value Units
SCF Done: -1150.68096007 Eh
Zero-point correction 0.449836 Eh
Thermal correction to Energy 0.475889 Eh
Thermal correction to Enthalpy 0.476833 Eh
Thermal correction to Gibbs Free Energy 0.391298 Eh
Sum of electronic and zero-point Energies -1150.231124 Eh
Sum of electronic and thermal Energies -1150.205071 Eh
Sum of electronic and thermal Enthalpies -1150.204127 Eh
Sum of electronic and thermal Free Energies -1150.289662 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3668 -3.2060 -1.0060 4.1101

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3665 -140.2740 -151.1195 -2.7869 -7.8600 -0.1858

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