GENERAL INFO

Title: 000187170
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111882
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 16 O 2
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: -959.050245546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0780 -2.1516 -1.5109 2.8415

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8515 -121.7637 -138.1687 5.2412 7.6740 -4.1538

JOB |

Energies

Energy Value Units
SCF Done: -959.050311513 Eh
Zero-point correction 0.307499 Eh
Thermal correction to Energy 0.324875 Eh
Thermal correction to Enthalpy 0.325819 Eh
Thermal correction to Gibbs Free Energy 0.263515 Eh
Sum of electronic and zero-point Energies -958.742812 Eh
Sum of electronic and thermal Energies -958.725436 Eh
Sum of electronic and thermal Enthalpies -958.724492 Eh
Sum of electronic and thermal Free Energies -958.786796 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9787 2.1892 1.5246 2.8416

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6432 -120.8911 -138.2041 -5.1885 -7.5440 -3.4654

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