GENERAL INFO

Title: 000261586
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169075
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: -481.308276311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3606 -3.7648 0.6901 4.4969

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9961 -72.8057 -66.0212 7.2068 0.2327 2.1141

JOB |

Energies

Energy Value Units
SCF Done: -481.308290084 Eh
Zero-point correction 0.227675 Eh
Thermal correction to Energy 0.238059 Eh
Thermal correction to Enthalpy 0.239003 Eh
Thermal correction to Gibbs Free Energy 0.191330 Eh
Sum of electronic and zero-point Energies -481.080615 Eh
Sum of electronic and thermal Energies -481.070231 Eh
Sum of electronic and thermal Enthalpies -481.069287 Eh
Sum of electronic and thermal Free Energies -481.116960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0985 -3.8852 0.8498 4.4968

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9300 -73.6861 -66.2611 6.5991 0.0619 2.5695

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