GENERAL INFO

Title: 000249261
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153466
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: -482.468161918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5057 2.0782 1.7247 4.4253

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4041 -70.3146 -68.8964 7.6742 3.8425 -4.5068

JOB |

Energies

Energy Value Units
SCF Done: -482.468132754 Eh
Zero-point correction 0.244127 Eh
Thermal correction to Energy 0.258029 Eh
Thermal correction to Enthalpy 0.258974 Eh
Thermal correction to Gibbs Free Energy 0.202091 Eh
Sum of electronic and zero-point Energies -482.224006 Eh
Sum of electronic and thermal Energies -482.210103 Eh
Sum of electronic and thermal Enthalpies -482.209159 Eh
Sum of electronic and thermal Free Energies -482.266042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7667 1.5632 1.7179 4.4252

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2673 -68.1758 -68.9538 6.7608 4.6574 -3.8602

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