GENERAL INFO

Title: 000176773
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105435
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: -919.787155042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2524 -2.0348 0.7587 2.5069

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2278 -118.0120 -130.2956 1.7580 0.5074 2.5706

JOB |

Energies

Energy Value Units
SCF Done: -919.787150666 Eh
Zero-point correction 0.278812 Eh
Thermal correction to Energy 0.294983 Eh
Thermal correction to Enthalpy 0.295927 Eh
Thermal correction to Gibbs Free Energy 0.236474 Eh
Sum of electronic and zero-point Energies -919.508339 Eh
Sum of electronic and thermal Energies -919.492168 Eh
Sum of electronic and thermal Enthalpies -919.491224 Eh
Sum of electronic and thermal Free Energies -919.550677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2333 2.0507 0.7472 2.5069

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1185 -117.6867 -130.2546 1.4719 -0.5887 -2.5579

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