GENERAL INFO

Title: 000221801
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130491
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H19NO
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: -521.763582139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7931 -2.4164 2.5107 3.9190

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7136 -78.7288 -75.6212 -5.0161 2.8308 2.7448

JOB |

Energies

Energy Value Units
SCF Done: -521.763536603 Eh
Zero-point correction 0.276898 Eh
Thermal correction to Energy 0.289264 Eh
Thermal correction to Enthalpy 0.290209 Eh
Thermal correction to Gibbs Free Energy 0.237828 Eh
Sum of electronic and zero-point Energies -521.486639 Eh
Sum of electronic and thermal Energies -521.474272 Eh
Sum of electronic and thermal Enthalpies -521.473328 Eh
Sum of electronic and thermal Free Energies -521.525709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8169 -2.8513 -1.9814 3.9188

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4813 -80.0727 -74.6165 5.2006 2.0904 -1.9441

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