GENERAL INFO

Title: 000152498
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98714
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: -920.976632480 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5917 0.3533 0.0428 1.6310

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0729 -108.0634 -140.1959 -2.5494 0.3279 7.1641

JOB |

Energies

Energy Value Units
SCF Done: -920.976664094 Eh
Zero-point correction 0.300122 Eh
Thermal correction to Energy 0.318098 Eh
Thermal correction to Enthalpy 0.319042 Eh
Thermal correction to Gibbs Free Energy 0.254172 Eh
Sum of electronic and zero-point Energies -920.676542 Eh
Sum of electronic and thermal Energies -920.658566 Eh
Sum of electronic and thermal Enthalpies -920.657622 Eh
Sum of electronic and thermal Free Energies -920.722492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5965 -0.3333 0.0242 1.6311

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6886 -107.4399 -140.9043 -2.1556 -0.3576 -5.3127

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