GENERAL INFO

Title: 000278946
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174680
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: -524.106314185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8202 1.9546 -0.6775 2.7555

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2080 -78.4197 -75.9399 -5.4814 2.8344 -0.9376

JOB |

Energies

Energy Value Units
SCF Done: -524.106343008 Eh
Zero-point correction 0.317006 Eh
Thermal correction to Energy 0.333458 Eh
Thermal correction to Enthalpy 0.334402 Eh
Thermal correction to Gibbs Free Energy 0.271958 Eh
Sum of electronic and zero-point Energies -523.789337 Eh
Sum of electronic and thermal Energies -523.772885 Eh
Sum of electronic and thermal Enthalpies -523.771941 Eh
Sum of electronic and thermal Free Energies -523.834385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2534 -1.3982 -0.7482 2.7555

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1448 -76.5354 -75.9884 -2.0339 -2.8689 1.5128

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