GENERAL INFO

Title: 000286632
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185420
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H17NO
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: -482.513541249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9686 -0.2778 -2.9125 4.1680

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6499 -67.5699 -67.5212 1.3289 -10.1130 -1.1818

JOB |

Energies

Energy Value Units
SCF Done: -482.513468321 Eh
Zero-point correction 0.247683 Eh
Thermal correction to Energy 0.259071 Eh
Thermal correction to Enthalpy 0.260015 Eh
Thermal correction to Gibbs Free Energy 0.210124 Eh
Sum of electronic and zero-point Energies -482.265785 Eh
Sum of electronic and thermal Energies -482.254398 Eh
Sum of electronic and thermal Enthalpies -482.253453 Eh
Sum of electronic and thermal Free Energies -482.303345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9387 2.5566 1.4846 4.1684

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7160 -67.1216 -68.4192 -10.1364 -3.1148 -0.7846

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