GENERAL INFO

Title: 000068081
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40728
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -917.792694955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9019 3.9385 -1.1850 8.9082

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2475 -117.3499 -117.7593 -18.1303 -1.5712 0.9498

JOB |

Energies

Energy Value Units
SCF Done: -917.792692725 Eh
Zero-point correction 0.258455 Eh
Thermal correction to Energy 0.275688 Eh
Thermal correction to Enthalpy 0.276632 Eh
Thermal correction to Gibbs Free Energy 0.212532 Eh
Sum of electronic and zero-point Energies -917.534238 Eh
Sum of electronic and thermal Energies -917.517005 Eh
Sum of electronic and thermal Enthalpies -917.516061 Eh
Sum of electronic and thermal Free Energies -917.580161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5142 2.5093 0.7516 8.9080

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3355 -110.7138 -117.7770 15.5281 -2.5639 -0.9270

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