GENERAL INFO

Title: 000061121
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45083
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -1113.79895135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4952 -0.9230 -1.4382 3.0243

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.2984 -138.3683 -151.2030 -3.6606 -0.2571 2.4170

JOB |

Energies

Energy Value Units
SCF Done: -1113.79892429 Eh
Zero-point correction 0.471069 Eh
Thermal correction to Energy 0.495895 Eh
Thermal correction to Enthalpy 0.496839 Eh
Thermal correction to Gibbs Free Energy 0.411757 Eh
Sum of electronic and zero-point Energies -1113.327855 Eh
Sum of electronic and thermal Energies -1113.303029 Eh
Sum of electronic and thermal Enthalpies -1113.302085 Eh
Sum of electronic and thermal Free Energies -1113.387167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4720 0.9885 -1.4342 3.0240

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.7404 -138.2768 -151.3949 -3.6243 0.0267 -1.7966

Report data Creative Commons License
This HTML file Creative Commons License