GENERAL INFO

Title: 000293262
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190718
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: -1147.31983647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 0.0004 4.5841 4.5841

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1178 -168.0463 -144.8245 -3.1444 -0.0002 0.0017

JOB |

Energies

Energy Value Units
SCF Done: -1147.31983608 Eh
Zero-point correction 0.312506 Eh
Thermal correction to Energy 0.336360 Eh
Thermal correction to Enthalpy 0.337304 Eh
Thermal correction to Gibbs Free Energy 0.256780 Eh
Sum of electronic and zero-point Energies -1147.007330 Eh
Sum of electronic and thermal Energies -1146.983476 Eh
Sum of electronic and thermal Enthalpies -1146.982532 Eh
Sum of electronic and thermal Free Energies -1147.063056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 0.0004 4.5840 4.5840

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0745 -168.0902 -145.2871 -2.7740 0.0005 0.0022

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