GENERAL INFO

Title: 000249497
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153287
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: -695.033267277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6155 1.8280 0.8400 2.1038

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0380 -97.4741 -98.1165 -7.3243 2.2554 -1.3153

JOB |

Energies

Energy Value Units
SCF Done: -695.033304055 Eh
Zero-point correction 0.306712 Eh
Thermal correction to Energy 0.323953 Eh
Thermal correction to Enthalpy 0.324897 Eh
Thermal correction to Gibbs Free Energy 0.259627 Eh
Sum of electronic and zero-point Energies -694.726592 Eh
Sum of electronic and thermal Energies -694.709351 Eh
Sum of electronic and thermal Enthalpies -694.708407 Eh
Sum of electronic and thermal Free Energies -694.773677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5995 -1.7026 1.0801 2.1035

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8008 -97.6193 -98.6685 -7.6315 -0.4328 0.9997

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