GENERAL INFO

Title: 000232232
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139342
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: -695.005366539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2183 -2.1750 -0.0095 2.1859

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5379 -97.1890 -94.3112 -1.8961 -0.0079 -0.0122

JOB |

Energies

Energy Value Units
SCF Done: -695.005363890 Eh
Zero-point correction 0.308097 Eh
Thermal correction to Energy 0.323958 Eh
Thermal correction to Enthalpy 0.324902 Eh
Thermal correction to Gibbs Free Energy 0.266223 Eh
Sum of electronic and zero-point Energies -694.697266 Eh
Sum of electronic and thermal Energies -694.681406 Eh
Sum of electronic and thermal Enthalpies -694.680462 Eh
Sum of electronic and thermal Free Energies -694.739141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2264 -2.1742 0.0004 2.1859

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4762 -97.0985 -94.3111 1.5483 0.0011 0.0034

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