GENERAL INFO

Title: 000277025
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174338
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H31NO
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: -681.106645130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8172 0.6819 0.2742 1.9602

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3802 -105.1281 -104.6247 -8.4956 0.5772 1.6984

JOB |

Energies

Energy Value Units
SCF Done: -681.106687699 Eh
Zero-point correction 0.428547 Eh
Thermal correction to Energy 0.450292 Eh
Thermal correction to Enthalpy 0.451236 Eh
Thermal correction to Gibbs Free Energy 0.376015 Eh
Sum of electronic and zero-point Energies -680.678141 Eh
Sum of electronic and thermal Energies -680.656396 Eh
Sum of electronic and thermal Enthalpies -680.655452 Eh
Sum of electronic and thermal Free Energies -680.730673 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7708 0.7903 -0.2885 1.9605

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3608 -106.1006 -104.6645 8.9345 0.4685 -1.6131

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