GENERAL INFO

Title: 000222740
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132420
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H29NO
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: -679.900460733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6811 -0.6574 0.5483 1.0939

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7996 -98.5691 -103.2364 3.2928 3.4673 -0.7054

JOB |

Energies

Energy Value Units
SCF Done: -679.900459948 Eh
Zero-point correction 0.407517 Eh
Thermal correction to Energy 0.427334 Eh
Thermal correction to Enthalpy 0.428278 Eh
Thermal correction to Gibbs Free Energy 0.358230 Eh
Sum of electronic and zero-point Energies -679.492943 Eh
Sum of electronic and thermal Energies -679.473126 Eh
Sum of electronic and thermal Enthalpies -679.472182 Eh
Sum of electronic and thermal Free Energies -679.542230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6831 0.6541 -0.5496 1.0939

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8052 -98.6234 -103.2982 -3.3742 -3.3675 -0.7626

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