GENERAL INFO

Title: 000273697
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170406
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H31NO
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: -909.419640194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8217 0.6597 -1.0526 2.2049

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1495 -134.6684 -138.4979 -6.1254 11.3463 4.0069

JOB |

Energies

Energy Value Units
SCF Done: -909.419562651 Eh
Zero-point correction 0.469384 Eh
Thermal correction to Energy 0.490458 Eh
Thermal correction to Enthalpy 0.491402 Eh
Thermal correction to Gibbs Free Energy 0.422231 Eh
Sum of electronic and zero-point Energies -908.950178 Eh
Sum of electronic and thermal Energies -908.929105 Eh
Sum of electronic and thermal Enthalpies -908.928160 Eh
Sum of electronic and thermal Free Energies -908.997331 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8201 0.7304 1.0086 2.2053

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1838 -135.1652 -137.9742 6.9183 10.8432 -4.1764

Report data Creative Commons License
This HTML file Creative Commons License