GENERAL INFO

Title: 000253037
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158617
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: -556.435618296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3855 0.8791 -0.0364 1.6413

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8281 -69.5618 -77.0384 -4.0971 -4.0603 -3.0327

JOB |

Energies

Energy Value Units
SCF Done: -556.435610804 Eh
Zero-point correction 0.231416 Eh
Thermal correction to Energy 0.242648 Eh
Thermal correction to Enthalpy 0.243592 Eh
Thermal correction to Gibbs Free Energy 0.194334 Eh
Sum of electronic and zero-point Energies -556.204195 Eh
Sum of electronic and thermal Energies -556.192963 Eh
Sum of electronic and thermal Enthalpies -556.192019 Eh
Sum of electronic and thermal Free Energies -556.241277 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3567 -0.9146 0.1261 1.6411

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5767 -70.6183 -76.3466 4.4957 3.4385 -3.8272

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