GENERAL INFO

Title: 000226195
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134965
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: -524.081595222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3837 0.5158 -0.7729 1.0053

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0398 -78.3553 -76.7738 3.7473 3.0609 -0.2851

JOB |

Energies

Energy Value Units
SCF Done: -524.081574623 Eh
Zero-point correction 0.316472 Eh
Thermal correction to Energy 0.333026 Eh
Thermal correction to Enthalpy 0.333970 Eh
Thermal correction to Gibbs Free Energy 0.270118 Eh
Sum of electronic and zero-point Energies -523.765102 Eh
Sum of electronic and thermal Energies -523.748549 Eh
Sum of electronic and thermal Enthalpies -523.747605 Eh
Sum of electronic and thermal Free Energies -523.811456 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3898 0.5548 0.7424 1.0055

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1017 -78.3709 -76.7456 -3.5669 3.2751 0.3030

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