GENERAL INFO

Title: 000237296
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144613
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H14O2
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: -919.776789450 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8138 -0.6170 5.4818 5.5761

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8649 -116.2752 -133.4479 0.6585 -9.7866 5.9633

JOB |

Energies

Energy Value Units
SCF Done: -919.776836105 Eh
Zero-point correction 0.277158 Eh
Thermal correction to Energy 0.294089 Eh
Thermal correction to Enthalpy 0.295033 Eh
Thermal correction to Gibbs Free Energy 0.231191 Eh
Sum of electronic and zero-point Energies -919.499678 Eh
Sum of electronic and thermal Energies -919.482748 Eh
Sum of electronic and thermal Enthalpies -919.481803 Eh
Sum of electronic and thermal Free Energies -919.545646 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9112 0.4013 -5.4862 5.5758

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3379 -115.6845 -133.4428 -0.0029 9.7935 5.9322

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