GENERAL INFO

Title: 000223225
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131986
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: -871.394684518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7391 -0.2349 -0.3409 1.7876

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8863 -127.5259 -131.5213 -0.0425 0.9289 -0.2786

JOB |

Energies

Energy Value Units
SCF Done: -871.394670154 Eh
Zero-point correction 0.459270 Eh
Thermal correction to Energy 0.482350 Eh
Thermal correction to Enthalpy 0.483295 Eh
Thermal correction to Gibbs Free Energy 0.407463 Eh
Sum of electronic and zero-point Energies -870.935400 Eh
Sum of electronic and thermal Energies -870.912320 Eh
Sum of electronic and thermal Enthalpies -870.911376 Eh
Sum of electronic and thermal Free Energies -870.987207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7057 -0.1131 0.5208 1.7870

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8300 -127.6152 -131.5830 0.0774 0.1041 -0.6791

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