GENERAL INFO

Title: 000297057
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192271
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: -483.672554803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5690 -2.6338 2.3017 3.8336

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9471 -72.4919 -72.7607 1.9605 -3.1415 5.1593

JOB |

Energies

Energy Value Units
SCF Done: -483.672477287 Eh
Zero-point correction 0.268735 Eh
Thermal correction to Energy 0.281345 Eh
Thermal correction to Enthalpy 0.282289 Eh
Thermal correction to Gibbs Free Energy 0.229889 Eh
Sum of electronic and zero-point Energies -483.403742 Eh
Sum of electronic and thermal Energies -483.391133 Eh
Sum of electronic and thermal Enthalpies -483.390188 Eh
Sum of electronic and thermal Free Energies -483.442588 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8832 3.2350 -0.8275 3.8336

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7268 -75.8845 -68.4372 -3.9469 2.3114 2.9593

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