GENERAL INFO

Title: 000228139
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142585
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16O2
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: -692.643606251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5753 5.2840 0.0042 6.3799

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6886 -97.7297 -97.4961 -18.5937 -0.0099 -0.0057

JOB |

Energies

Energy Value Units
SCF Done: -692.643599807 Eh
Zero-point correction 0.261832 Eh
Thermal correction to Energy 0.277137 Eh
Thermal correction to Enthalpy 0.278081 Eh
Thermal correction to Gibbs Free Energy 0.220255 Eh
Sum of electronic and zero-point Energies -692.381768 Eh
Sum of electronic and thermal Energies -692.366463 Eh
Sum of electronic and thermal Enthalpies -692.365519 Eh
Sum of electronic and thermal Free Energies -692.423344 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4430 5.3709 -0.0001 6.3797

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5854 -98.6732 -97.4957 -19.1408 0.0005 0.0006

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