GENERAL INFO

Title: 000228213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142539
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H15NO2
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: -518.386686079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3109 0.5036 -1.2355 1.3700

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2210 -63.6598 -73.1762 1.7026 -2.5859 -0.5075

JOB |

Energies

Energy Value Units
SCF Done: -518.386710595 Eh
Zero-point correction 0.224245 Eh
Thermal correction to Energy 0.235822 Eh
Thermal correction to Enthalpy 0.236766 Eh
Thermal correction to Gibbs Free Energy 0.187238 Eh
Sum of electronic and zero-point Energies -518.162465 Eh
Sum of electronic and thermal Energies -518.150889 Eh
Sum of electronic and thermal Enthalpies -518.149944 Eh
Sum of electronic and thermal Free Energies -518.199472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2455 0.5442 -1.2332 1.3701

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6127 -63.2916 -73.0916 1.8313 -2.6902 -0.6965

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