GENERAL INFO

Title: 000148378
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80276
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -920.859851157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1489 2.0719 1.5202 2.5741

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7701 -116.1987 -131.4128 -8.5358 2.6293 -4.3407

JOB |

Energies

Energy Value Units
SCF Done: -920.859846233 Eh
Zero-point correction 0.298888 Eh
Thermal correction to Energy 0.316548 Eh
Thermal correction to Enthalpy 0.317492 Eh
Thermal correction to Gibbs Free Energy 0.254323 Eh
Sum of electronic and zero-point Energies -920.560958 Eh
Sum of electronic and thermal Energies -920.543298 Eh
Sum of electronic and thermal Enthalpies -920.542354 Eh
Sum of electronic and thermal Free Energies -920.605523 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0215 -2.0677 -1.5326 2.5739

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8654 -116.9348 -131.4042 8.4131 -2.8929 -4.0910

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