GENERAL INFO

Title: 000259076
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160506
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: -518.396503454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7937 -2.0643 -0.3056 2.7518

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1958 -70.4730 -66.2708 6.2755 2.1691 -0.3257

JOB |

Energies

Energy Value Units
SCF Done: -518.396484857 Eh
Zero-point correction 0.224661 Eh
Thermal correction to Energy 0.236524 Eh
Thermal correction to Enthalpy 0.237468 Eh
Thermal correction to Gibbs Free Energy 0.186737 Eh
Sum of electronic and zero-point Energies -518.171824 Eh
Sum of electronic and thermal Energies -518.159961 Eh
Sum of electronic and thermal Enthalpies -518.159017 Eh
Sum of electronic and thermal Free Energies -518.209748 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7719 2.0569 -0.4491 2.7518

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0039 -70.6297 -66.4228 6.1415 -2.3445 0.6948

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