GENERAL INFO

Title: 000251192
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155218
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H21NO
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: -522.909134783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3321 -0.1654 0.4316 1.4100

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1729 -71.8837 -76.1470 -1.5537 -1.5631 -0.3119

JOB |

Energies

Energy Value Units
SCF Done: -522.909143596 Eh
Zero-point correction 0.296866 Eh
Thermal correction to Energy 0.311048 Eh
Thermal correction to Enthalpy 0.311993 Eh
Thermal correction to Gibbs Free Energy 0.255676 Eh
Sum of electronic and zero-point Energies -522.612277 Eh
Sum of electronic and thermal Energies -522.598095 Eh
Sum of electronic and thermal Enthalpies -522.597151 Eh
Sum of electronic and thermal Free Energies -522.653468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3309 -0.1017 0.4542 1.4099

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3484 -71.8225 -76.0799 -1.2777 -1.4229 -0.4358

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