GENERAL INFO

Title: 000249729
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153115
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H19NO
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: -483.653249279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7944 -1.5783 0.0900 2.3914

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3137 -69.2239 -70.8545 7.7187 -3.5925 -0.4437

JOB |

Energies

Energy Value Units
SCF Done: -483.653285495 Eh
Zero-point correction 0.268018 Eh
Thermal correction to Energy 0.281325 Eh
Thermal correction to Enthalpy 0.282269 Eh
Thermal correction to Gibbs Free Energy 0.228879 Eh
Sum of electronic and zero-point Energies -483.385268 Eh
Sum of electronic and thermal Energies -483.371961 Eh
Sum of electronic and thermal Enthalpies -483.371017 Eh
Sum of electronic and thermal Free Energies -483.424406 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7378 1.6370 -0.1426 2.3916

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4509 -69.5757 -71.0491 -7.7746 3.7387 -0.1359

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