GENERAL INFO

Title: 000247994
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150851
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H15NO
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: -481.321261645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1044 2.4945 1.3120 4.9789

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4201 -67.9264 -66.7930 9.6159 4.8724 -1.2590

JOB |

Energies

Energy Value Units
SCF Done: -481.321235098 Eh
Zero-point correction 0.228029 Eh
Thermal correction to Energy 0.237283 Eh
Thermal correction to Enthalpy 0.238228 Eh
Thermal correction to Gibbs Free Energy 0.193872 Eh
Sum of electronic and zero-point Energies -481.093207 Eh
Sum of electronic and thermal Energies -481.083952 Eh
Sum of electronic and thermal Enthalpies -481.083008 Eh
Sum of electronic and thermal Free Energies -481.127364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0486 2.8979 0.0247 4.9790

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4803 -69.1386 -66.0210 11.1519 0.0922 -0.0292

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