GENERAL INFO

Title: 000276138
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172846
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H16O4
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: -1109.29369790 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8822 6.9906 -1.2205 7.3417

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1187 -144.1626 -150.5591 -7.0067 -4.7663 0.2112

JOB |

Energies

Energy Value Units
SCF Done: -1109.29368764 Eh
Zero-point correction 0.312494 Eh
Thermal correction to Energy 0.333716 Eh
Thermal correction to Enthalpy 0.334660 Eh
Thermal correction to Gibbs Free Energy 0.259924 Eh
Sum of electronic and zero-point Energies -1108.981194 Eh
Sum of electronic and thermal Energies -1108.959972 Eh
Sum of electronic and thermal Enthalpies -1108.959027 Eh
Sum of electronic and thermal Free Energies -1109.033764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8527 7.0642 0.7536 7.3419

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9075 -143.7707 -150.4153 8.0698 -5.2087 -0.3513

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