GENERAL INFO

Title: 000187416
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111632
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 16 O 1
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: -845.851631620 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9720 -0.6441 -0.0096 1.1661

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0701 -108.5947 -130.1292 0.1459 -0.3762 -0.6283

JOB |

Energies

Energy Value Units
SCF Done: -845.851626428 Eh
Zero-point correction 0.296296 Eh
Thermal correction to Energy 0.312958 Eh
Thermal correction to Enthalpy 0.313902 Eh
Thermal correction to Gibbs Free Energy 0.252902 Eh
Sum of electronic and zero-point Energies -845.555330 Eh
Sum of electronic and thermal Energies -845.538669 Eh
Sum of electronic and thermal Enthalpies -845.537725 Eh
Sum of electronic and thermal Free Energies -845.598724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9544 0.6700 -0.0122 1.1661

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1112 -108.5594 -130.1354 -0.2744 0.3515 0.5324

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