GENERAL INFO

Title: 000293630
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190403
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20O
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: -619.870783135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7831 0.0911 2.6106 3.1627

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5228 -91.1321 -91.9181 -4.6789 0.6048 3.5098

JOB |

Energies

Energy Value Units
SCF Done: -619.870736696 Eh
Zero-point correction 0.302451 Eh
Thermal correction to Energy 0.318825 Eh
Thermal correction to Enthalpy 0.319769 Eh
Thermal correction to Gibbs Free Energy 0.256449 Eh
Sum of electronic and zero-point Energies -619.568285 Eh
Sum of electronic and thermal Energies -619.551912 Eh
Sum of electronic and thermal Enthalpies -619.550967 Eh
Sum of electronic and thermal Free Energies -619.614288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7490 0.5602 -2.5748 3.1627

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1745 -89.6228 -93.2546 4.5059 2.1244 -3.0458

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