GENERAL INFO

Title: 000286611
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185447
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H25NO
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: -639.472163277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4717 0.4421 -2.6547 3.0674

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6440 -90.7125 -99.0923 1.5760 -6.9246 -0.1928

JOB |

Energies

Energy Value Units
SCF Done: -639.472269885 Eh
Zero-point correction 0.361156 Eh
Thermal correction to Energy 0.377699 Eh
Thermal correction to Enthalpy 0.378643 Eh
Thermal correction to Gibbs Free Energy 0.317312 Eh
Sum of electronic and zero-point Energies -639.111114 Eh
Sum of electronic and thermal Energies -639.094571 Eh
Sum of electronic and thermal Enthalpies -639.093627 Eh
Sum of electronic and thermal Free Energies -639.154958 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4781 -0.3558 -2.6642 3.0675

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9132 -90.4552 -99.2647 1.6239 6.9561 0.6543

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