GENERAL INFO

Title: 000293649
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190395
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H27NO
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: -678.736542502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6170 -0.1193 -1.3858 2.1329

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7581 -104.0520 -100.3932 0.7094 -3.5746 -1.5983

JOB |

Energies

Energy Value Units
SCF Done: -678.736542537 Eh
Zero-point correction 0.383763 Eh
Thermal correction to Energy 0.403545 Eh
Thermal correction to Enthalpy 0.404490 Eh
Thermal correction to Gibbs Free Energy 0.335009 Eh
Sum of electronic and zero-point Energies -678.352780 Eh
Sum of electronic and thermal Energies -678.332997 Eh
Sum of electronic and thermal Enthalpies -678.332053 Eh
Sum of electronic and thermal Free Energies -678.401534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6183 -0.2606 -1.3647 2.1329

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5952 -104.2409 -100.3031 0.1214 -3.6401 -1.2275

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