GENERAL INFO

Title: 000257712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161637
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: -518.405133288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5639 -1.4745 -0.7319 2.2706

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0708 -74.2171 -72.0827 -0.5059 -3.7758 -7.6676

JOB |

Energies

Energy Value Units
SCF Done: -518.405120942 Eh
Zero-point correction 0.219655 Eh
Thermal correction to Energy 0.233101 Eh
Thermal correction to Enthalpy 0.234045 Eh
Thermal correction to Gibbs Free Energy 0.179697 Eh
Sum of electronic and zero-point Energies -518.185466 Eh
Sum of electronic and thermal Energies -518.172020 Eh
Sum of electronic and thermal Enthalpies -518.171076 Eh
Sum of electronic and thermal Free Energies -518.225424 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8375 -1.2785 -0.3809 2.2707

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8707 -79.4374 -66.2202 7.2899 0.5028 -1.9089

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