GENERAL INFO

Title: 000291450
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181848
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H19NO
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: -483.701886243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5680 0.0985 3.6206 3.9468

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6093 -67.1827 -72.8827 1.4773 9.9869 2.1094

JOB |

Energies

Energy Value Units
SCF Done: -483.701867115 Eh
Zero-point correction 0.266541 Eh
Thermal correction to Energy 0.280354 Eh
Thermal correction to Enthalpy 0.281298 Eh
Thermal correction to Gibbs Free Energy 0.224842 Eh
Sum of electronic and zero-point Energies -483.435326 Eh
Sum of electronic and thermal Energies -483.421513 Eh
Sum of electronic and thermal Enthalpies -483.420569 Eh
Sum of electronic and thermal Free Energies -483.477026 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4631 0.1094 -3.6641 3.9469

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2624 -67.5746 -73.3056 -1.1069 -10.6376 1.9670

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