GENERAL INFO

Title: 000225871
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134301
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18O3
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -768.934540536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2641 3.1051 0.0737 5.2754

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1048 -104.6960 -104.5104 -7.4646 -11.1754 -5.7692

JOB |

Energies

Energy Value Units
SCF Done: -768.934518350 Eh
Zero-point correction 0.283928 Eh
Thermal correction to Energy 0.303274 Eh
Thermal correction to Enthalpy 0.304219 Eh
Thermal correction to Gibbs Free Energy 0.232964 Eh
Sum of electronic and zero-point Energies -768.650590 Eh
Sum of electronic and thermal Energies -768.631244 Eh
Sum of electronic and thermal Enthalpies -768.630300 Eh
Sum of electronic and thermal Free Energies -768.701555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4714 -2.5437 1.1691 5.2755

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0095 -106.6493 -100.5502 11.5382 6.6585 -3.4069

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