GENERAL INFO

Title: 000182446
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114262
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: -922.626972665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0861 0.4558 -0.8482 4.1981

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6018 -127.5099 -121.4634 8.9975 -6.7614 -2.4843

JOB |

Energies

Energy Value Units
SCF Done: -922.627027056 Eh
Zero-point correction 0.348064 Eh
Thermal correction to Energy 0.369943 Eh
Thermal correction to Enthalpy 0.370887 Eh
Thermal correction to Gibbs Free Energy 0.292648 Eh
Sum of electronic and zero-point Energies -922.278963 Eh
Sum of electronic and thermal Energies -922.257084 Eh
Sum of electronic and thermal Enthalpies -922.256140 Eh
Sum of electronic and thermal Free Energies -922.334379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0688 -0.4761 0.9178 4.1981

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2829 -127.1645 -121.7954 -9.6656 5.5224 -2.6267

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