GENERAL INFO

Title: 000264273
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163183
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: -694.998466151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9006 -0.2163 0.0036 0.9262

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6013 -101.2221 -99.7214 -8.0065 0.0877 0.0042

JOB |

Energies

Energy Value Units
SCF Done: -694.998468616 Eh
Zero-point correction 0.309646 Eh
Thermal correction to Energy 0.325267 Eh
Thermal correction to Enthalpy 0.326211 Eh
Thermal correction to Gibbs Free Energy 0.265262 Eh
Sum of electronic and zero-point Energies -694.688823 Eh
Sum of electronic and thermal Energies -694.673202 Eh
Sum of electronic and thermal Enthalpies -694.672258 Eh
Sum of electronic and thermal Free Energies -694.733207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9008 0.2154 -0.0023 0.9262

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8165 -101.2077 -99.7208 8.0505 -0.1330 -0.0132

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