GENERAL INFO

Title: 000216508
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126436
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H20NO
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -522.076973313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7477 -1.6333 0.2253 2.4027

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.1515 -65.2269 -61.4919 1.8116 -2.4036 -1.2543

JOB |

Energies

Energy Value Units
SCF Done: -522.076994721 Eh
Zero-point correction 0.286742 Eh
Thermal correction to Energy 0.300719 Eh
Thermal correction to Enthalpy 0.301663 Eh
Thermal correction to Gibbs Free Energy 0.248080 Eh
Sum of electronic and zero-point Energies -521.790253 Eh
Sum of electronic and thermal Energies -521.776276 Eh
Sum of electronic and thermal Enthalpies -521.775331 Eh
Sum of electronic and thermal Free Energies -521.828915 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6162 -1.6360 0.1037 2.3020

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.1572 -65.0926 -61.7200 -1.9150 -2.2193 1.3604

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