GENERAL INFO

Title: 000251322
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155138
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: -844.130061673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3323 0.2722 -2.8162 2.8488

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6522 -95.6635 -108.0013 6.5899 2.5740 2.5505

JOB |

Energies

Energy Value Units
SCF Done: -844.130038875 Eh
Zero-point correction 0.291678 Eh
Thermal correction to Energy 0.310250 Eh
Thermal correction to Enthalpy 0.311195 Eh
Thermal correction to Gibbs Free Energy 0.240236 Eh
Sum of electronic and zero-point Energies -843.838360 Eh
Sum of electronic and thermal Energies -843.819789 Eh
Sum of electronic and thermal Enthalpies -843.818844 Eh
Sum of electronic and thermal Free Energies -843.889803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1893 1.8484 -2.1595 2.8489

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9130 -103.6883 -105.0441 3.9465 5.8032 5.4334

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