GENERAL INFO

Title: 000154429
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97695
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 12 O 3
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: -1069.71106308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2347 -3.9517 -0.3087 5.8003

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1246 -121.3275 -149.9580 17.4379 1.0391 -3.1658

JOB |

Energies

Energy Value Units
SCF Done: -1069.71107099 Eh
Zero-point correction 0.268742 Eh
Thermal correction to Energy 0.287675 Eh
Thermal correction to Enthalpy 0.288620 Eh
Thermal correction to Gibbs Free Energy 0.222516 Eh
Sum of electronic and zero-point Energies -1069.442329 Eh
Sum of electronic and thermal Energies -1069.423396 Eh
Sum of electronic and thermal Enthalpies -1069.422451 Eh
Sum of electronic and thermal Free Energies -1069.488555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1546 -4.0350 -0.3217 5.8004

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7802 -122.3516 -149.9979 17.8412 1.1168 -3.0089

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