GENERAL INFO

Title: 000220855
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133091
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H10O3
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: -992.548982709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1746 1.8600 0.0003 2.1998

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7001 -133.1107 -135.3355 14.3989 0.0094 0.0037

JOB |

Energies

Energy Value Units
SCF Done: -992.548982852 Eh
Zero-point correction 0.238833 Eh
Thermal correction to Energy 0.254743 Eh
Thermal correction to Enthalpy 0.255688 Eh
Thermal correction to Gibbs Free Energy 0.195548 Eh
Sum of electronic and zero-point Energies -992.310150 Eh
Sum of electronic and thermal Energies -992.294240 Eh
Sum of electronic and thermal Enthalpies -992.293295 Eh
Sum of electronic and thermal Free Energies -992.353435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1776 -1.8580 0.0001 2.1998

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7151 -133.0659 -135.3355 -14.4352 0.0004 0.0011

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