GENERAL INFO

Title: 000187401
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111686
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 16 O 4
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: -1147.40809334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1576 2.3425 -1.9469 3.0500

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3879 -132.5420 -161.7080 -11.4609 9.6417 4.1350

JOB |

Energies

Energy Value Units
SCF Done: -1147.40809066 Eh
Zero-point correction 0.317352 Eh
Thermal correction to Energy 0.339641 Eh
Thermal correction to Enthalpy 0.340585 Eh
Thermal correction to Gibbs Free Energy 0.263785 Eh
Sum of electronic and zero-point Energies -1147.090739 Eh
Sum of electronic and thermal Energies -1147.068450 Eh
Sum of electronic and thermal Enthalpies -1147.067505 Eh
Sum of electronic and thermal Free Energies -1147.144305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0416 2.3596 -1.9321 3.0500

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4277 -131.1579 -161.0123 -11.9695 10.7202 3.3503

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