GENERAL INFO

Title: 000176518
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106753
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 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: -879.764913959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3885 -7.3950 0.1841 7.4075

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1509 -127.9781 -110.4573 -6.7190 -2.0033 0.1156

JOB |

Energies

Energy Value Units
SCF Done: -879.764910146 Eh
Zero-point correction 0.253761 Eh
Thermal correction to Energy 0.270945 Eh
Thermal correction to Enthalpy 0.271889 Eh
Thermal correction to Gibbs Free Energy 0.209499 Eh
Sum of electronic and zero-point Energies -879.511149 Eh
Sum of electronic and thermal Energies -879.493965 Eh
Sum of electronic and thermal Enthalpies -879.493021 Eh
Sum of electronic and thermal Free Energies -879.555412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2790 -7.4007 -0.1496 7.4075

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2859 -127.5776 -110.4685 8.2882 -1.9147 -0.0310

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