GENERAL INFO

Title: 000072617
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45793
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 10 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: -991.552805839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0001 0.0001 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8292 -134.8642 -129.7890 6.9986 0.0008 -0.0040

JOB |

Energies

Energy Value Units
SCF Done: -991.552806870 Eh
Zero-point correction 0.228440 Eh
Thermal correction to Energy 0.245278 Eh
Thermal correction to Enthalpy 0.246222 Eh
Thermal correction to Gibbs Free Energy 0.182851 Eh
Sum of electronic and zero-point Energies -991.324366 Eh
Sum of electronic and thermal Energies -991.307529 Eh
Sum of electronic and thermal Enthalpies -991.306585 Eh
Sum of electronic and thermal Free Energies -991.369956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0001 -0.0001 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0104 -134.6830 -129.7890 -7.5570 -0.0008 -0.0040

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