GENERAL INFO

Title: 000160311
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102174
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: -1034.17578602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0934 1.4638 -1.9937 3.2404

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1892 -131.4135 -143.0824 -6.7495 10.6236 -5.4384

JOB |

Energies

Energy Value Units
SCF Done: -1034.17578620 Eh
Zero-point correction 0.311515 Eh
Thermal correction to Energy 0.329371 Eh
Thermal correction to Enthalpy 0.330315 Eh
Thermal correction to Gibbs Free Energy 0.267158 Eh
Sum of electronic and zero-point Energies -1033.864271 Eh
Sum of electronic and thermal Energies -1033.846415 Eh
Sum of electronic and thermal Enthalpies -1033.845471 Eh
Sum of electronic and thermal Free Energies -1033.908628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1000 -1.4378 -2.0058 3.2405

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2114 -131.2395 -143.1242 -6.4121 -10.0036 5.5920

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