GENERAL INFO

Title: 000265973
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166218
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H16O4
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: -1147.35848395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3236 5.9649 0.7238 6.1527

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7504 -164.9747 -143.5772 -2.5102 -1.0146 -8.1804

JOB |

Energies

Energy Value Units
SCF Done: -1147.35850271 Eh
Zero-point correction 0.317421 Eh
Thermal correction to Energy 0.339011 Eh
Thermal correction to Enthalpy 0.339955 Eh
Thermal correction to Gibbs Free Energy 0.266131 Eh
Sum of electronic and zero-point Energies -1147.041082 Eh
Sum of electronic and thermal Energies -1147.019492 Eh
Sum of electronic and thermal Enthalpies -1147.018547 Eh
Sum of electronic and thermal Free Energies -1147.092372 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8754 6.0897 0.0661 6.1526

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5670 -166.1402 -141.7842 5.6710 -1.2439 4.9234

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