GENERAL INFO

Title: 000298104
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188716
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: -1034.15416366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1258 -3.1845 -0.2543 3.1971

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1591 -127.6566 -139.5113 -8.2486 -2.2427 -4.8153

JOB |

Energies

Energy Value Units
SCF Done: -1034.15414329 Eh
Zero-point correction 0.307950 Eh
Thermal correction to Energy 0.328177 Eh
Thermal correction to Enthalpy 0.329122 Eh
Thermal correction to Gibbs Free Energy 0.254482 Eh
Sum of electronic and zero-point Energies -1033.846193 Eh
Sum of electronic and thermal Energies -1033.825966 Eh
Sum of electronic and thermal Enthalpies -1033.825022 Eh
Sum of electronic and thermal Free Energies -1033.899661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8386 2.9253 -0.9813 3.1974

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4071 -128.8357 -141.1274 -3.4876 2.6897 2.3254

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