GENERAL INFO

Title: 000237596
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144363
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H17NO2
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: -557.614005561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4668 1.9443 -1.2663 4.1716

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3609 -76.7983 -76.7797 -0.8429 -3.4243 1.7379

JOB |

Energies

Energy Value Units
SCF Done: -557.613973448 Eh
Zero-point correction 0.251194 Eh
Thermal correction to Energy 0.264156 Eh
Thermal correction to Enthalpy 0.265100 Eh
Thermal correction to Gibbs Free Energy 0.212061 Eh
Sum of electronic and zero-point Energies -557.362779 Eh
Sum of electronic and thermal Energies -557.349817 Eh
Sum of electronic and thermal Enthalpies -557.348873 Eh
Sum of electronic and thermal Free Energies -557.401913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4059 -1.1621 2.1096 4.1715

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9275 -76.2026 -77.4589 3.9241 0.5610 1.7459

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