GENERAL INFO

Title: 000218980
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129218
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H31NO2
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: -946.533967438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2461 -1.6358 -1.9897 2.5875

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6992 -131.4622 -143.6776 -0.5311 -2.8603 -7.0164

JOB |

Energies

Energy Value Units
SCF Done: -946.534012290 Eh
Zero-point correction 0.461214 Eh
Thermal correction to Energy 0.486159 Eh
Thermal correction to Enthalpy 0.487103 Eh
Thermal correction to Gibbs Free Energy 0.405532 Eh
Sum of electronic and zero-point Energies -946.072798 Eh
Sum of electronic and thermal Energies -946.047854 Eh
Sum of electronic and thermal Enthalpies -946.046910 Eh
Sum of electronic and thermal Free Energies -946.128480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2711 -2.1563 1.4034 2.5870

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6414 -145.5174 -129.6905 0.5140 -1.4731 5.5826

Report data Creative Commons License
This HTML file Creative Commons License