GENERAL INFO

Title: 000246801
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151425
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H19NO2
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: -558.853238775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2541 -2.3208 -0.0077 2.3347

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2230 -78.7598 -74.8958 4.6736 0.0127 -0.0172

JOB |

Energies

Energy Value Units
SCF Done: -558.853238745 Eh
Zero-point correction 0.271090 Eh
Thermal correction to Energy 0.286607 Eh
Thermal correction to Enthalpy 0.287551 Eh
Thermal correction to Gibbs Free Energy 0.228028 Eh
Sum of electronic and zero-point Energies -558.582149 Eh
Sum of electronic and thermal Energies -558.566632 Eh
Sum of electronic and thermal Enthalpies -558.565688 Eh
Sum of electronic and thermal Free Energies -558.625210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2412 2.3223 -0.0013 2.3348

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2647 -78.7084 -74.8958 4.8133 0.0003 0.0015

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