GENERAL INFO

Title: 000293642
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190397
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: -678.737366435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3489 1.5222 0.5581 2.1091

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0284 -99.0473 -103.3319 5.0874 0.4494 -0.8278

JOB |

Energies

Energy Value Units
SCF Done: -678.737149031 Eh
Zero-point correction 0.383615 Eh
Thermal correction to Energy 0.402694 Eh
Thermal correction to Enthalpy 0.403638 Eh
Thermal correction to Gibbs Free Energy 0.336260 Eh
Sum of electronic and zero-point Energies -678.353534 Eh
Sum of electronic and thermal Energies -678.334455 Eh
Sum of electronic and thermal Enthalpies -678.333511 Eh
Sum of electronic and thermal Free Energies -678.400889 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4097 -1.4031 0.7013 2.1089

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6473 -99.1546 -103.6032 4.9185 -0.7930 0.4918

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