GENERAL INFO

Title: 000210996
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126664
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: -518.360828843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0611 -1.5864 -1.3283 2.0700

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6872 -70.1780 -68.2590 -1.6824 -0.5043 -0.6267

JOB |

Energies

Energy Value Units
SCF Done: -518.360811125 Eh
Zero-point correction 0.223409 Eh
Thermal correction to Energy 0.234673 Eh
Thermal correction to Enthalpy 0.235618 Eh
Thermal correction to Gibbs Free Energy 0.185139 Eh
Sum of electronic and zero-point Energies -518.137402 Eh
Sum of electronic and thermal Energies -518.126138 Eh
Sum of electronic and thermal Enthalpies -518.125194 Eh
Sum of electronic and thermal Free Energies -518.175672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1676 -1.1145 1.7365 2.0702

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6102 -69.5822 -69.1087 0.9746 -0.0546 1.1269

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