GENERAL INFO

Title: 000225939
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134248
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H17NO2
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: -595.678680741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0243 -3.3159 -0.9786 4.0063

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0651 -86.6325 -78.5862 -10.3974 -4.3690 -2.5251

JOB |

Energies

Energy Value Units
SCF Done: -595.678678399 Eh
Zero-point correction 0.256105 Eh
Thermal correction to Energy 0.270295 Eh
Thermal correction to Enthalpy 0.271239 Eh
Thermal correction to Gibbs Free Energy 0.213651 Eh
Sum of electronic and zero-point Energies -595.422574 Eh
Sum of electronic and thermal Energies -595.408383 Eh
Sum of electronic and thermal Enthalpies -595.407439 Eh
Sum of electronic and thermal Free Energies -595.465027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0010 3.4353 -0.4953 4.0063

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3575 -87.3003 -77.8534 -11.0798 2.9474 0.9334

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