GENERAL INFO

Title: 000221977
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130324
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: -522.943144090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4180 -3.5878 -1.1694 4.0312

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1523 -80.6019 -76.4596 -3.4955 -0.7180 -1.6651

JOB |

Energies

Energy Value Units
SCF Done: -522.943115580 Eh
Zero-point correction 0.295329 Eh
Thermal correction to Energy 0.311173 Eh
Thermal correction to Enthalpy 0.312117 Eh
Thermal correction to Gibbs Free Energy 0.250502 Eh
Sum of electronic and zero-point Energies -522.647786 Eh
Sum of electronic and thermal Energies -522.631943 Eh
Sum of electronic and thermal Enthalpies -522.630998 Eh
Sum of electronic and thermal Free Energies -522.692614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4235 3.5211 1.3511 4.0311

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0584 -80.6322 -76.7436 3.5020 0.8728 -2.0436

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