GENERAL INFO

Title: 000277023
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174356
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: -681.109671241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4649 0.8711 -0.4798 1.7706

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1397 -110.6189 -103.0559 -10.3024 2.3097 -1.0246

JOB |

Energies

Energy Value Units
SCF Done: -681.109546359 Eh
Zero-point correction 0.428437 Eh
Thermal correction to Energy 0.450559 Eh
Thermal correction to Enthalpy 0.451503 Eh
Thermal correction to Gibbs Free Energy 0.373529 Eh
Sum of electronic and zero-point Energies -680.681110 Eh
Sum of electronic and thermal Energies -680.658988 Eh
Sum of electronic and thermal Enthalpies -680.658043 Eh
Sum of electronic and thermal Free Energies -680.736017 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3720 1.0223 0.4556 1.7706

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0701 -112.7573 -102.9781 10.1454 2.2179 1.0028

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