GENERAL INFO

Title: 000271455
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172041
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H15NO2
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: -556.422514290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8491 -0.9845 -5.1577 5.5669

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7949 -73.6933 -70.6412 1.3633 12.6358 -0.6955

JOB |

Energies

Energy Value Units
SCF Done: -556.422501519 Eh
Zero-point correction 0.229682 Eh
Thermal correction to Energy 0.241732 Eh
Thermal correction to Enthalpy 0.242676 Eh
Thermal correction to Gibbs Free Energy 0.192082 Eh
Sum of electronic and zero-point Energies -556.192819 Eh
Sum of electronic and thermal Energies -556.180769 Eh
Sum of electronic and thermal Enthalpies -556.179825 Eh
Sum of electronic and thermal Free Energies -556.230419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3285 2.0008 -5.0222 5.5670

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4295 -73.5698 -73.7691 4.0532 -12.2751 0.2114

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