GENERAL INFO

Title: 000233808
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138484
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: -557.640433121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5365 1.2097 -1.2407 2.3159

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6009 -74.3944 -71.7600 0.1236 5.2589 5.6882

JOB |

Energies

Energy Value Units
SCF Done: -557.640435623 Eh
Zero-point correction 0.250822 Eh
Thermal correction to Energy 0.264644 Eh
Thermal correction to Enthalpy 0.265588 Eh
Thermal correction to Gibbs Free Energy 0.209700 Eh
Sum of electronic and zero-point Energies -557.389613 Eh
Sum of electronic and thermal Energies -557.375792 Eh
Sum of electronic and thermal Enthalpies -557.374848 Eh
Sum of electronic and thermal Free Energies -557.430735 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3671 1.3320 -1.3114 2.3158

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6841 -74.0558 -72.3648 0.0001 4.8537 6.3235

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