GENERAL INFO

Title: 000146677
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78518
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 12 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: -918.568345161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1149 -0.9019 -0.3501 4.2271

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5790 -133.2025 -131.1911 -12.4344 -0.2405 -4.7269

JOB |

Energies

Energy Value Units
SCF Done: -918.568366066 Eh
Zero-point correction 0.254700 Eh
Thermal correction to Energy 0.271122 Eh
Thermal correction to Enthalpy 0.272066 Eh
Thermal correction to Gibbs Free Energy 0.210741 Eh
Sum of electronic and zero-point Energies -918.313666 Eh
Sum of electronic and thermal Energies -918.297244 Eh
Sum of electronic and thermal Enthalpies -918.296300 Eh
Sum of electronic and thermal Free Energies -918.357625 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0899 1.0245 -0.3007 4.2270

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3827 -133.6610 -130.1171 -13.2499 -0.7269 4.1511

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