GENERAL INFO

Title: 000225925
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134275
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H16O5
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: -1184.38693585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 4.5073 0.0262 4.5074

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9998 -146.5455 -152.6709 -0.0046 2.0082 0.0297

JOB |

Energies

Energy Value Units
SCF Done: -1184.38694003 Eh
Zero-point correction 0.316501 Eh
Thermal correction to Energy 0.336484 Eh
Thermal correction to Enthalpy 0.337429 Eh
Thermal correction to Gibbs Free Energy 0.265006 Eh
Sum of electronic and zero-point Energies -1184.070439 Eh
Sum of electronic and thermal Energies -1184.050456 Eh
Sum of electronic and thermal Enthalpies -1184.049511 Eh
Sum of electronic and thermal Free Energies -1184.121935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -4.5074 -0.0032 4.5074

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9053 -147.3047 -152.7656 0.0000 -0.0744 -0.0020

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