GENERAL INFO

Title: 000018301
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15609
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 10 O 2
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: -917.426695833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1851 -6.1577 0.0002 6.9327

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9464 -117.4213 -129.7405 3.3684 -0.0006 -0.0039

JOB |

Energies

Energy Value Units
SCF Done: -917.426704349 Eh
Zero-point correction 0.235621 Eh
Thermal correction to Energy 0.250372 Eh
Thermal correction to Enthalpy 0.251316 Eh
Thermal correction to Gibbs Free Energy 0.194078 Eh
Sum of electronic and zero-point Energies -917.191084 Eh
Sum of electronic and thermal Energies -917.176332 Eh
Sum of electronic and thermal Enthalpies -917.175388 Eh
Sum of electronic and thermal Free Energies -917.232626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2047 -6.1475 0.0002 6.9327

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9780 -117.2352 -129.7406 3.3087 -0.0005 -0.0039

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