GENERAL INFO

Title: 000228703
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142170
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20O3
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: -770.149022295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0938 -0.1007 2.3270 2.3311

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8065 -107.9528 -101.0739 -1.6410 -7.3381 -8.5195

JOB |

Energies

Energy Value Units
SCF Done: -770.148996611 Eh
Zero-point correction 0.309769 Eh
Thermal correction to Energy 0.328380 Eh
Thermal correction to Enthalpy 0.329324 Eh
Thermal correction to Gibbs Free Energy 0.260286 Eh
Sum of electronic and zero-point Energies -769.839228 Eh
Sum of electronic and thermal Energies -769.820617 Eh
Sum of electronic and thermal Enthalpies -769.819673 Eh
Sum of electronic and thermal Free Energies -769.888710 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0039 -1.6477 1.6488 2.3310

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4545 -112.9619 -96.1646 -7.3264 3.6404 -3.8589

Report data Creative Commons License
This HTML file Creative Commons License