GENERAL INFO

Title: 000235948
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154166
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H24O
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: -622.215955779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2553 1.2028 -0.9760 1.9937

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0282 -92.3285 -94.0251 -3.8507 -2.9336 0.9874

JOB |

Energies

Energy Value Units
SCF Done: -622.215951125 Eh
Zero-point correction 0.344048 Eh
Thermal correction to Energy 0.362360 Eh
Thermal correction to Enthalpy 0.363304 Eh
Thermal correction to Gibbs Free Energy 0.297544 Eh
Sum of electronic and zero-point Energies -621.871903 Eh
Sum of electronic and thermal Energies -621.853592 Eh
Sum of electronic and thermal Enthalpies -621.852647 Eh
Sum of electronic and thermal Free Energies -621.918407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1221 -1.1562 -1.1735 1.9932

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5628 -91.5689 -94.4811 -4.6215 1.9877 -0.7194

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