GENERAL INFO

Title: 000249284
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153446
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: -518.393021472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2766 2.4171 -0.2533 5.8094

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2992 -68.3012 -66.2560 -2.7139 -2.4443 0.0690

JOB |

Energies

Energy Value Units
SCF Done: -518.392974244 Eh
Zero-point correction 0.225106 Eh
Thermal correction to Energy 0.236381 Eh
Thermal correction to Enthalpy 0.237325 Eh
Thermal correction to Gibbs Free Energy 0.188196 Eh
Sum of electronic and zero-point Energies -518.167868 Eh
Sum of electronic and thermal Energies -518.156594 Eh
Sum of electronic and thermal Enthalpies -518.155649 Eh
Sum of electronic and thermal Free Energies -518.204778 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2593 2.4431 -0.3525 5.8098

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8509 -68.5206 -66.3111 -3.0821 -2.5838 0.0803

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