GENERAL INFO

Title: 000223666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131627
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H19NO2
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: -596.878215262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4668 -1.2850 -0.8303 4.7215

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9614 -80.7413 -81.9167 3.5528 0.6280 -0.3214

JOB |

Energies

Energy Value Units
SCF Done: -596.878236432 Eh
Zero-point correction 0.276993 Eh
Thermal correction to Energy 0.293130 Eh
Thermal correction to Enthalpy 0.294074 Eh
Thermal correction to Gibbs Free Energy 0.233015 Eh
Sum of electronic and zero-point Energies -596.601244 Eh
Sum of electronic and thermal Energies -596.585107 Eh
Sum of electronic and thermal Enthalpies -596.584163 Eh
Sum of electronic and thermal Free Energies -596.645222 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4875 1.2937 0.6948 4.7216

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2756 -81.1083 -81.7047 -3.6526 -1.2683 -0.0355

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