GENERAL INFO

Title: 000290609
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182501
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H16O2
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: -959.033265281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7860 0.0892 5.4662 5.7513

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5029 -120.0224 -139.9401 1.0542 -12.7803 -3.3400

JOB |

Energies

Energy Value Units
SCF Done: -959.033279701 Eh
Zero-point correction 0.303900 Eh
Thermal correction to Energy 0.321923 Eh
Thermal correction to Enthalpy 0.322868 Eh
Thermal correction to Gibbs Free Energy 0.256473 Eh
Sum of electronic and zero-point Energies -958.729379 Eh
Sum of electronic and thermal Energies -958.711356 Eh
Sum of electronic and thermal Enthalpies -958.710412 Eh
Sum of electronic and thermal Free Energies -958.776807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6983 0.5385 -5.4690 5.7519

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5479 -120.3434 -139.6783 -0.4835 -12.4353 5.5720

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