GENERAL INFO

Title: 000255495
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156482
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H20O4
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: -921.402170940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6940 3.8855 3.3302 6.9442

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0413 -119.6876 -106.1498 17.9920 11.7373 7.1109

JOB |

Energies

Energy Value Units
SCF Done: -921.402107591 Eh
Zero-point correction 0.326182 Eh
Thermal correction to Energy 0.346761 Eh
Thermal correction to Enthalpy 0.347705 Eh
Thermal correction to Gibbs Free Energy 0.275284 Eh
Sum of electronic and zero-point Energies -921.075926 Eh
Sum of electronic and thermal Energies -921.055347 Eh
Sum of electronic and thermal Enthalpies -921.054402 Eh
Sum of electronic and thermal Free Energies -921.126823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4795 -5.2505 0.7619 6.9436

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0270 -104.5530 -119.9217 -21.8806 3.8699 1.0653

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