GENERAL INFO

Title: 000047327
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30382
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 14 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: -919.801020111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0156 0.6085 -2.5789 2.6498

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8819 -103.5188 -135.0250 0.0524 -0.7752 -7.6660

JOB |

Energies

Energy Value Units
SCF Done: -919.801043363 Eh
Zero-point correction 0.280077 Eh
Thermal correction to Energy 0.295968 Eh
Thermal correction to Enthalpy 0.296912 Eh
Thermal correction to Gibbs Free Energy 0.237889 Eh
Sum of electronic and zero-point Energies -919.520967 Eh
Sum of electronic and thermal Energies -919.505076 Eh
Sum of electronic and thermal Enthalpies -919.504132 Eh
Sum of electronic and thermal Free Energies -919.563155 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0178 -0.5562 -2.5908 2.6499

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8729 -103.9233 -134.6305 -0.1559 0.3556 8.1267

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