GENERAL INFO

Title: 000245053
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148744
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: -524.099558211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0949 -0.0725 -2.3847 2.3877

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9766 -77.8451 -80.4595 -6.5231 9.3357 -0.3901

JOB |

Energies

Energy Value Units
SCF Done: -524.099496555 Eh
Zero-point correction 0.317688 Eh
Thermal correction to Energy 0.334216 Eh
Thermal correction to Enthalpy 0.335160 Eh
Thermal correction to Gibbs Free Energy 0.271673 Eh
Sum of electronic and zero-point Energies -523.781808 Eh
Sum of electronic and thermal Energies -523.765281 Eh
Sum of electronic and thermal Enthalpies -523.764336 Eh
Sum of electronic and thermal Free Energies -523.827824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1007 0.2693 2.3701 2.3875

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3745 -77.5482 -80.3205 5.8995 -9.7796 -0.8827

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