GENERAL INFO

Title: 000211203
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126466
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H21NO
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: -560.977934684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0507 0.4187 -3.6336 3.6580

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3308 -78.4040 -90.8466 1.8745 1.1915 3.5069

JOB |

Energies

Energy Value Units
SCF Done: -560.977966763 Eh
Zero-point correction 0.300368 Eh
Thermal correction to Energy 0.317051 Eh
Thermal correction to Enthalpy 0.317995 Eh
Thermal correction to Gibbs Free Energy 0.254028 Eh
Sum of electronic and zero-point Energies -560.677599 Eh
Sum of electronic and thermal Energies -560.660916 Eh
Sum of electronic and thermal Enthalpies -560.659972 Eh
Sum of electronic and thermal Free Energies -560.723938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0676 0.3165 -3.6438 3.6581

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1418 -78.4111 -90.8204 1.9129 1.4153 3.2983

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