GENERAL INFO

Title: 000280663
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176443
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H15NO2
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: -594.486487468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9282 -0.7009 -1.8507 2.1859

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5649 -79.0278 -75.5512 -1.5893 0.2244 -2.7145

JOB |

Energies

Energy Value Units
SCF Done: -594.486466318 Eh
Zero-point correction 0.232773 Eh
Thermal correction to Energy 0.246643 Eh
Thermal correction to Enthalpy 0.247587 Eh
Thermal correction to Gibbs Free Energy 0.191065 Eh
Sum of electronic and zero-point Energies -594.253693 Eh
Sum of electronic and thermal Energies -594.239823 Eh
Sum of electronic and thermal Enthalpies -594.238879 Eh
Sum of electronic and thermal Free Energies -594.295401 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1332 -1.8533 0.2463 2.1861

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7272 -76.7159 -77.9182 0.2961 1.1286 3.3961

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