GENERAL INFO

Title: 000276973
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174366
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H23NO
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: -524.106153273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0913 -1.2406 1.6084 2.3059

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0521 -78.7740 -82.2298 -0.4266 2.9038 3.0642

JOB |

Energies

Energy Value Units
SCF Done: -524.106161879 Eh
Zero-point correction 0.317542 Eh
Thermal correction to Energy 0.333884 Eh
Thermal correction to Enthalpy 0.334828 Eh
Thermal correction to Gibbs Free Energy 0.271206 Eh
Sum of electronic and zero-point Energies -523.788620 Eh
Sum of electronic and thermal Energies -523.772278 Eh
Sum of electronic and thermal Enthalpies -523.771334 Eh
Sum of electronic and thermal Free Energies -523.834956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1975 1.0136 1.6895 2.3057

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1303 -78.5553 -82.4739 0.2773 -2.6729 -3.2676

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