GENERAL INFO

Title: 000276550
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174636
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: -518.346451328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4387 -1.9408 2.4990 3.1944

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6684 -68.9750 -70.7236 -1.8801 11.7859 0.3826

JOB |

Energies

Energy Value Units
SCF Done: -518.346405589 Eh
Zero-point correction 0.225809 Eh
Thermal correction to Energy 0.236397 Eh
Thermal correction to Enthalpy 0.237341 Eh
Thermal correction to Gibbs Free Energy 0.189664 Eh
Sum of electronic and zero-point Energies -518.120597 Eh
Sum of electronic and thermal Energies -518.110009 Eh
Sum of electronic and thermal Enthalpies -518.109064 Eh
Sum of electronic and thermal Free Energies -518.156742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4660 -2.9202 -1.2091 3.1948

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4751 -69.6188 -70.0050 7.3552 8.9065 -0.5928

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