GENERAL INFO

Title: 000231849
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139725
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: -695.019409910 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4301 -0.2542 -0.1924 2.4509

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6238 -97.0519 -97.6586 -5.4127 4.6029 -3.2998

JOB |

Energies

Energy Value Units
SCF Done: -695.019379667 Eh
Zero-point correction 0.309335 Eh
Thermal correction to Energy 0.325015 Eh
Thermal correction to Enthalpy 0.325959 Eh
Thermal correction to Gibbs Free Energy 0.265105 Eh
Sum of electronic and zero-point Energies -694.710044 Eh
Sum of electronic and thermal Energies -694.694365 Eh
Sum of electronic and thermal Enthalpies -694.693420 Eh
Sum of electronic and thermal Free Energies -694.754274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4329 0.2202 0.1997 2.4510

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2831 -96.4237 -98.2513 5.8530 -4.1317 -3.1947

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