GENERAL INFO

Title: 000130960
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75407
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 16 O 3
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: -1034.17178302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1544 -1.6617 2.8370 4.5564

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0010 -129.5932 -144.5624 22.0018 13.8195 -1.9710

JOB |

Energies

Energy Value Units
SCF Done: -1034.17178730 Eh
Zero-point correction 0.308943 Eh
Thermal correction to Energy 0.327527 Eh
Thermal correction to Enthalpy 0.328471 Eh
Thermal correction to Gibbs Free Energy 0.263013 Eh
Sum of electronic and zero-point Energies -1033.862844 Eh
Sum of electronic and thermal Energies -1033.844260 Eh
Sum of electronic and thermal Enthalpies -1033.843316 Eh
Sum of electronic and thermal Free Energies -1033.908774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1456 -1.6927 -2.8284 4.5562

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8118 -129.3752 -144.3593 -21.9174 13.9931 1.7512

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