GENERAL INFO

Title: 000222022
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130250
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: -481.230624874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9563 -0.5815 -0.0456 2.0414

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1496 -66.3648 -63.8671 -4.9250 -2.2440 2.4156

JOB |

Energies

Energy Value Units
SCF Done: -481.230625606 Eh
Zero-point correction 0.226724 Eh
Thermal correction to Energy 0.236877 Eh
Thermal correction to Enthalpy 0.237821 Eh
Thermal correction to Gibbs Free Energy 0.190946 Eh
Sum of electronic and zero-point Energies -481.003901 Eh
Sum of electronic and thermal Energies -480.993749 Eh
Sum of electronic and thermal Enthalpies -480.992805 Eh
Sum of electronic and thermal Free Energies -481.039679 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9513 -0.3202 0.5049 2.0409

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9573 -62.2923 -67.9700 -4.4824 3.0349 0.2206

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