GENERAL INFO

Title: 000137351
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71072
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: -1034.18689929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2678 -0.2136 0.2313 2.2896

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6908 -125.0436 -149.4275 -6.8437 6.4562 2.7685

JOB |

Energies

Energy Value Units
SCF Done: -1034.18692200 Eh
Zero-point correction 0.310959 Eh
Thermal correction to Energy 0.330022 Eh
Thermal correction to Enthalpy 0.330967 Eh
Thermal correction to Gibbs Free Energy 0.264663 Eh
Sum of electronic and zero-point Energies -1033.875963 Eh
Sum of electronic and thermal Energies -1033.856900 Eh
Sum of electronic and thermal Enthalpies -1033.855955 Eh
Sum of electronic and thermal Free Energies -1033.922259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2613 -0.2839 0.2234 2.2899

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3328 -124.6828 -149.4264 -7.4095 6.3342 2.7831

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