GENERAL INFO

Title: 000029218
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22542
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 O 4
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld nosymm
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: -922.644972318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0055 -4.2326 0.0487 4.2329

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5700 -124.1036 -120.4452 0.0435 1.0613 0.1535

JOB |

Energies

Energy Value Units
SCF Done: -922.644970745 Eh
Zero-point correction 0.347185 Eh
Thermal correction to Energy 0.369343 Eh
Thermal correction to Enthalpy 0.370288 Eh
Thermal correction to Gibbs Free Energy 0.292556 Eh
Sum of electronic and zero-point Energies -922.297786 Eh
Sum of electronic and thermal Energies -922.275627 Eh
Sum of electronic and thermal Enthalpies -922.274683 Eh
Sum of electronic and thermal Free Energies -922.352415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 -4.2329 -0.0012 4.2329

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5550 -125.4705 -120.4574 -0.0041 0.9150 -0.0004

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