GENERAL INFO

Title: 000230962
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140460
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: -695.012621960 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8309 0.0202 0.9552 2.0652

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2770 -100.0790 -92.5423 -1.0349 1.4612 3.3442

JOB |

Energies

Energy Value Units
SCF Done: -695.012671692 Eh
Zero-point correction 0.306121 Eh
Thermal correction to Energy 0.321965 Eh
Thermal correction to Enthalpy 0.322909 Eh
Thermal correction to Gibbs Free Energy 0.263467 Eh
Sum of electronic and zero-point Energies -694.706551 Eh
Sum of electronic and thermal Energies -694.690707 Eh
Sum of electronic and thermal Enthalpies -694.689763 Eh
Sum of electronic and thermal Free Energies -694.749205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8353 -0.2390 -0.9157 2.0650

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7331 -98.2364 -94.3731 0.6113 -1.4575 4.6756

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