GENERAL INFO

Title: 000241629
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146348
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H16O2
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: -997.076875982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0138 3.0343 0.4188 3.2265

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7137 -127.8723 -137.8580 -8.2854 -1.1588 1.5493

JOB |

Energies

Energy Value Units
SCF Done: -997.076861292 Eh
Zero-point correction 0.310671 Eh
Thermal correction to Energy 0.329872 Eh
Thermal correction to Enthalpy 0.330816 Eh
Thermal correction to Gibbs Free Energy 0.260569 Eh
Sum of electronic and zero-point Energies -996.766190 Eh
Sum of electronic and thermal Energies -996.746990 Eh
Sum of electronic and thermal Enthalpies -996.746045 Eh
Sum of electronic and thermal Free Energies -996.816292 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8502 3.1122 -0.0191 3.2263

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6423 -126.7280 -138.0916 -8.4685 0.0316 0.0564

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