GENERAL INFO

Title: 000274828
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169550
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: -595.663288137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9877 2.3859 0.7278 3.1896

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7955 -78.3121 -81.9594 -9.7967 -7.8998 -2.2739

JOB |

Energies

Energy Value Units
SCF Done: -595.663263557 Eh
Zero-point correction 0.256477 Eh
Thermal correction to Energy 0.270592 Eh
Thermal correction to Enthalpy 0.271536 Eh
Thermal correction to Gibbs Free Energy 0.214554 Eh
Sum of electronic and zero-point Energies -595.406786 Eh
Sum of electronic and thermal Energies -595.392672 Eh
Sum of electronic and thermal Enthalpies -595.391728 Eh
Sum of electronic and thermal Free Energies -595.448710 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0304 2.4593 0.0107 3.1892

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9486 -79.8763 -80.4735 -11.8300 -4.2007 -2.5956

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