GENERAL INFO

Title: 000186368
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110476
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 14 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: -1033.04384065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3514 -4.0117 1.3542 4.8432

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0997 -130.1685 -143.1741 15.8680 -7.3869 0.9296

JOB |

Energies

Energy Value Units
SCF Done: -1033.04383431 Eh
Zero-point correction 0.290605 Eh
Thermal correction to Energy 0.308230 Eh
Thermal correction to Enthalpy 0.309174 Eh
Thermal correction to Gibbs Free Energy 0.244806 Eh
Sum of electronic and zero-point Energies -1032.753229 Eh
Sum of electronic and thermal Energies -1032.735605 Eh
Sum of electronic and thermal Enthalpies -1032.734660 Eh
Sum of electronic and thermal Free Energies -1032.799029 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3360 -4.0117 -1.3806 4.8432

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3129 -130.5866 -143.1921 -15.3241 -7.2512 -0.9378

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