GENERAL INFO

Title: 000277848
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177398
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: -483.704456616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8974 -1.1142 3.6609 3.9305

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7118 -67.0149 -71.4021 5.8902 -14.3748 -3.3651

JOB |

Energies

Energy Value Units
SCF Done: -483.704421972 Eh
Zero-point correction 0.267878 Eh
Thermal correction to Energy 0.282407 Eh
Thermal correction to Enthalpy 0.283351 Eh
Thermal correction to Gibbs Free Energy 0.224038 Eh
Sum of electronic and zero-point Energies -483.436544 Eh
Sum of electronic and thermal Energies -483.422015 Eh
Sum of electronic and thermal Enthalpies -483.421071 Eh
Sum of electronic and thermal Free Energies -483.480384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8505 -0.7226 -3.7689 3.9306

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5029 -67.9233 -70.9705 -4.5082 -15.4476 3.4575

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