GENERAL INFO

Title: 000274796
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169610
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H21NO
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: -675.132713678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1186 -1.5924 -1.5066 2.1954

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1328 -96.9541 -96.8576 5.7698 5.5774 2.3168

JOB |

Energies

Energy Value Units
SCF Done: -675.132704944 Eh
Zero-point correction 0.322350 Eh
Thermal correction to Energy 0.338102 Eh
Thermal correction to Enthalpy 0.339046 Eh
Thermal correction to Gibbs Free Energy 0.277872 Eh
Sum of electronic and zero-point Energies -674.810355 Eh
Sum of electronic and thermal Energies -674.794603 Eh
Sum of electronic and thermal Enthalpies -674.793659 Eh
Sum of electronic and thermal Free Energies -674.854833 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1777 1.7053 1.3715 2.1956

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6894 -96.3803 -98.0479 6.4222 4.5875 1.8556

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