GENERAL INFO

Title: 000256028
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155932
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20O2
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: -695.026214291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2857 0.7554 1.2387 1.4788

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6431 -90.7850 -96.6735 -3.7356 -1.0582 -0.3606

JOB |

Energies

Energy Value Units
SCF Done: -695.026208653 Eh
Zero-point correction 0.306950 Eh
Thermal correction to Energy 0.324476 Eh
Thermal correction to Enthalpy 0.325420 Eh
Thermal correction to Gibbs Free Energy 0.258919 Eh
Sum of electronic and zero-point Energies -694.719258 Eh
Sum of electronic and thermal Energies -694.701733 Eh
Sum of electronic and thermal Enthalpies -694.700789 Eh
Sum of electronic and thermal Free Energies -694.767290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2980 0.5442 -1.3424 1.4789

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9415 -90.6205 -96.7619 3.3981 -1.2498 -0.5565

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