GENERAL INFO

Title: 000243906
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147345
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H25NO
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: -677.578906928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4198 0.5972 -3.6960 3.7674

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6595 -99.4717 -101.5593 0.3018 -19.5252 2.2154

JOB |

Energies

Energy Value Units
SCF Done: -677.578914408 Eh
Zero-point correction 0.368964 Eh
Thermal correction to Energy 0.385454 Eh
Thermal correction to Enthalpy 0.386399 Eh
Thermal correction to Gibbs Free Energy 0.323172 Eh
Sum of electronic and zero-point Energies -677.209951 Eh
Sum of electronic and thermal Energies -677.193460 Eh
Sum of electronic and thermal Enthalpies -677.192516 Eh
Sum of electronic and thermal Free Energies -677.255742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4187 0.3959 -3.7231 3.7674

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7491 -99.2456 -101.7315 -0.8250 -19.5057 2.4724

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