GENERAL INFO

Title: 000290706
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182430
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H10O3
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: -1068.71204837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0332 -1.4222 -0.0640 6.1988

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9630 -146.5795 -146.0542 7.0175 0.3819 0.0913

JOB |

Energies

Energy Value Units
SCF Done: -1068.71204773 Eh
Zero-point correction 0.252301 Eh
Thermal correction to Energy 0.269005 Eh
Thermal correction to Enthalpy 0.269950 Eh
Thermal correction to Gibbs Free Energy 0.209013 Eh
Sum of electronic and zero-point Energies -1068.459747 Eh
Sum of electronic and thermal Energies -1068.443042 Eh
Sum of electronic and thermal Enthalpies -1068.442098 Eh
Sum of electronic and thermal Free Energies -1068.503035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0396 1.3960 0.0011 6.1988

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1935 -146.6384 -146.0591 -6.8626 0.0005 0.0004

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