GENERAL INFO

Title: 000011762
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6958
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: -919.782630533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.6370 0.0000 1.6370

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2540 -113.1383 -113.9068 0.0003 10.9201 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -919.782679916 Eh
Zero-point correction 0.276887 Eh
Thermal correction to Energy 0.294099 Eh
Thermal correction to Enthalpy 0.295043 Eh
Thermal correction to Gibbs Free Energy 0.231611 Eh
Sum of electronic and zero-point Energies -919.505793 Eh
Sum of electronic and thermal Energies -919.488581 Eh
Sum of electronic and thermal Enthalpies -919.487637 Eh
Sum of electronic and thermal Free Energies -919.551069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.6368 0.0000 1.6368

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2485 -113.2851 -114.9117 0.0001 -10.8427 0.0000

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