GENERAL INFO

Title: 000047886
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30874
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 16 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: -997.088591367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5912 -2.8576 -0.1847 3.8619

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5268 -127.5290 -146.9853 14.8021 1.2103 1.6343

JOB |

Energies

Energy Value Units
SCF Done: -997.088591676 Eh
Zero-point correction 0.312478 Eh
Thermal correction to Energy 0.330936 Eh
Thermal correction to Enthalpy 0.331880 Eh
Thermal correction to Gibbs Free Energy 0.266353 Eh
Sum of electronic and zero-point Energies -996.776113 Eh
Sum of electronic and thermal Energies -996.757656 Eh
Sum of electronic and thermal Enthalpies -996.756711 Eh
Sum of electronic and thermal Free Energies -996.822239 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6431 2.8072 0.2197 3.8619

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5309 -126.7836 -146.9660 -14.3609 -1.2214 1.7755

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