GENERAL INFO

Title: 000069054
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42791
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: -919.790624308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7998 -0.2134 0.8141 3.8919

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9107 -130.4780 -115.6159 4.2317 0.1422 -3.1042

JOB |

Energies

Energy Value Units
SCF Done: -919.790638160 Eh
Zero-point correction 0.277573 Eh
Thermal correction to Energy 0.294539 Eh
Thermal correction to Enthalpy 0.295483 Eh
Thermal correction to Gibbs Free Energy 0.232888 Eh
Sum of electronic and zero-point Energies -919.513065 Eh
Sum of electronic and thermal Energies -919.496100 Eh
Sum of electronic and thermal Enthalpies -919.495155 Eh
Sum of electronic and thermal Free Energies -919.557750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8199 0.7236 -0.1772 3.8918

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8935 -115.5616 -130.5925 -0.3610 -3.9709 -2.9005

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