GENERAL INFO

Title: 000253338
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158268
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H17NO2
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: -557.610664635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3092 1.3812 -2.0411 4.9642

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8953 -77.1258 -75.1659 -1.9942 5.1084 -3.1140

JOB |

Energies

Energy Value Units
SCF Done: -557.610636664 Eh
Zero-point correction 0.255242 Eh
Thermal correction to Energy 0.266436 Eh
Thermal correction to Enthalpy 0.267381 Eh
Thermal correction to Gibbs Free Energy 0.219210 Eh
Sum of electronic and zero-point Energies -557.355395 Eh
Sum of electronic and thermal Energies -557.344200 Eh
Sum of electronic and thermal Enthalpies -557.343256 Eh
Sum of electronic and thermal Free Energies -557.391427 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8132 -0.3815 1.1523 4.9638

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7291 -78.5473 -71.0075 -0.0833 2.6165 3.1709

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