GENERAL INFO

Title: 000245831
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152124
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: -518.412480768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0539 0.6748 -2.3135 2.4105

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9763 -63.4733 -71.2410 -7.0984 6.9997 -1.3808

JOB |

Energies

Energy Value Units
SCF Done: -518.412440871 Eh
Zero-point correction 0.225936 Eh
Thermal correction to Energy 0.237299 Eh
Thermal correction to Enthalpy 0.238243 Eh
Thermal correction to Gibbs Free Energy 0.187885 Eh
Sum of electronic and zero-point Energies -518.186505 Eh
Sum of electronic and thermal Energies -518.175142 Eh
Sum of electronic and thermal Enthalpies -518.174198 Eh
Sum of electronic and thermal Free Energies -518.224556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0619 0.1051 -2.4073 2.4103

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9938 -65.5528 -70.0384 -4.5854 8.9206 -1.9172

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