GENERAL INFO

Title: 000259731
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158411
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: -556.366745209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4206 -0.5703 1.4095 1.5776

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5024 -73.6478 -74.1987 -2.1655 -1.1243 -7.9685

JOB |

Energies

Energy Value Units
SCF Done: -556.366726818 Eh
Zero-point correction 0.228289 Eh
Thermal correction to Energy 0.240660 Eh
Thermal correction to Enthalpy 0.241604 Eh
Thermal correction to Gibbs Free Energy 0.189180 Eh
Sum of electronic and zero-point Energies -556.138438 Eh
Sum of electronic and thermal Energies -556.126067 Eh
Sum of electronic and thermal Enthalpies -556.125122 Eh
Sum of electronic and thermal Free Energies -556.177547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3621 0.7830 1.3209 1.5776

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3398 -71.5820 -76.4507 -1.4741 0.9427 7.7294

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