GENERAL INFO

Title: 000278200
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177153
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H22O4
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: -846.463661821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3935 1.1209 0.4569 5.5277

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1011 -104.7242 -113.0422 1.9243 -1.7315 -11.9396

JOB |

Energies

Energy Value Units
SCF Done: -846.463626718 Eh
Zero-point correction 0.338218 Eh
Thermal correction to Energy 0.357341 Eh
Thermal correction to Enthalpy 0.358285 Eh
Thermal correction to Gibbs Free Energy 0.292475 Eh
Sum of electronic and zero-point Energies -846.125408 Eh
Sum of electronic and thermal Energies -846.106286 Eh
Sum of electronic and thermal Enthalpies -846.105341 Eh
Sum of electronic and thermal Free Energies -846.171151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3940 0.9734 -0.7158 5.5277

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9479 -97.8896 -119.9965 -3.0994 -1.1319 5.9551

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