GENERAL INFO

Title: 000246708
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151510
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H16O3
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: -1034.16552338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6686 -0.9699 1.6288 2.0102

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9004 -126.6505 -137.5939 -2.7986 -4.0289 4.8511

JOB |

Energies

Energy Value Units
SCF Done: -1034.16550437 Eh
Zero-point correction 0.308134 Eh
Thermal correction to Energy 0.328298 Eh
Thermal correction to Enthalpy 0.329242 Eh
Thermal correction to Gibbs Free Energy 0.255238 Eh
Sum of electronic and zero-point Energies -1033.857370 Eh
Sum of electronic and thermal Energies -1033.837207 Eh
Sum of electronic and thermal Enthalpies -1033.836263 Eh
Sum of electronic and thermal Free Energies -1033.910266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6578 0.9341 -1.6538 2.0101

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2796 -126.4215 -137.5184 3.2779 4.5359 4.9819

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