GENERAL INFO

Title: 000293442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190567
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H23NO
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: -676.321355834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4162 -0.0198 -0.4501 1.4861

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8547 -96.7552 -100.0689 -0.8584 0.6664 2.0329

JOB |

Energies

Energy Value Units
SCF Done: -676.321355914 Eh
Zero-point correction 0.339688 Eh
Thermal correction to Energy 0.358510 Eh
Thermal correction to Enthalpy 0.359455 Eh
Thermal correction to Gibbs Free Energy 0.290707 Eh
Sum of electronic and zero-point Energies -675.981668 Eh
Sum of electronic and thermal Energies -675.962845 Eh
Sum of electronic and thermal Enthalpies -675.961901 Eh
Sum of electronic and thermal Free Energies -676.030649 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4059 -0.2124 -0.4325 1.4862

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3380 -96.1173 -100.6893 -0.3606 0.8833 1.0985

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