GENERAL INFO

Title: 000236252
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136541
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: -871.358324019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7487 1.9266 1.8964 3.2196

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1385 -128.4809 -132.3450 -1.2998 3.1068 -4.0664

JOB |

Energies

Energy Value Units
SCF Done: -871.358290554 Eh
Zero-point correction 0.459686 Eh
Thermal correction to Energy 0.482441 Eh
Thermal correction to Enthalpy 0.483385 Eh
Thermal correction to Gibbs Free Energy 0.408367 Eh
Sum of electronic and zero-point Energies -870.898605 Eh
Sum of electronic and thermal Energies -870.875849 Eh
Sum of electronic and thermal Enthalpies -870.874905 Eh
Sum of electronic and thermal Free Energies -870.949923 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8570 1.8624 -1.8568 3.2194

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7282 -128.3012 -133.2474 1.6851 1.8276 3.6408

Report data Creative Commons License
This HTML file Creative Commons License