GENERAL INFO

Title: 000216710
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126210
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H31NO
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: -871.372300025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8810 -1.1964 -0.9958 1.7886

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7177 -124.6287 -125.6748 1.1588 2.7554 6.4172

JOB |

Energies

Energy Value Units
SCF Done: -871.372348426 Eh
Zero-point correction 0.459162 Eh
Thermal correction to Energy 0.482278 Eh
Thermal correction to Enthalpy 0.483222 Eh
Thermal correction to Gibbs Free Energy 0.405675 Eh
Sum of electronic and zero-point Energies -870.913186 Eh
Sum of electronic and thermal Energies -870.890071 Eh
Sum of electronic and thermal Enthalpies -870.889127 Eh
Sum of electronic and thermal Free Energies -870.966673 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7151 1.5569 -0.5132 1.7884

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2880 -120.6370 -129.7910 0.7171 -2.1297 -5.0941

Report data Creative Commons License
This HTML file Creative Commons License