GENERAL INFO

Title: 000006782
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3363
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 O 4
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: -922.632504702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5437 -0.7817 -2.7906 3.8560

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4869 -102.4398 -127.5731 3.7572 5.3077 -4.7870

JOB |

Energies

Energy Value Units
SCF Done: -922.632455931 Eh
Zero-point correction 0.346726 Eh
Thermal correction to Energy 0.368020 Eh
Thermal correction to Enthalpy 0.368964 Eh
Thermal correction to Gibbs Free Energy 0.294466 Eh
Sum of electronic and zero-point Energies -922.285730 Eh
Sum of electronic and thermal Energies -922.264436 Eh
Sum of electronic and thermal Enthalpies -922.263492 Eh
Sum of electronic and thermal Free Energies -922.337989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7876 -0.3247 -2.6443 3.8559

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1138 -101.5482 -127.1422 2.3965 6.9622 -4.2669

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