GENERAL INFO

Title: 000222978
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132219
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18O4
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: -844.072173244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6655 -0.5085 -1.8857 2.5668

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9564 -104.0283 -108.3892 1.3725 3.2074 3.3527

JOB |

Energies

Energy Value Units
SCF Done: -844.072133766 Eh
Zero-point correction 0.290694 Eh
Thermal correction to Energy 0.310399 Eh
Thermal correction to Enthalpy 0.311343 Eh
Thermal correction to Gibbs Free Energy 0.240618 Eh
Sum of electronic and zero-point Energies -843.781440 Eh
Sum of electronic and thermal Energies -843.761735 Eh
Sum of electronic and thermal Enthalpies -843.760790 Eh
Sum of electronic and thermal Free Energies -843.831516 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6415 1.9571 -0.2527 2.5669

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5943 -105.7219 -106.9338 3.0516 0.4587 4.3539

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