GENERAL INFO

Title: 000213657
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124510
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H31NO2
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: -984.595757302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2947 2.0214 0.1647 3.8688

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3995 -145.4354 -143.3249 -8.8807 -2.2793 -2.2665

JOB |

Energies

Energy Value Units
SCF Done: -984.595664223 Eh
Zero-point correction 0.470083 Eh
Thermal correction to Energy 0.494280 Eh
Thermal correction to Enthalpy 0.495224 Eh
Thermal correction to Gibbs Free Energy 0.413897 Eh
Sum of electronic and zero-point Energies -984.125581 Eh
Sum of electronic and thermal Energies -984.101384 Eh
Sum of electronic and thermal Enthalpies -984.100440 Eh
Sum of electronic and thermal Free Energies -984.181767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3203 1.9828 -0.1053 3.8687

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6696 -146.5550 -142.6765 -10.0313 0.5218 -1.6510

Report data Creative Commons License
This HTML file Creative Commons License