GENERAL INFO

Title: 000182330
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114972
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: -845.840935219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4928 0.7807 0.1586 0.9368

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4946 -99.8036 -129.4332 -1.8517 -0.4298 -1.0212

JOB |

Energies

Energy Value Units
SCF Done: -845.840926490 Eh
Zero-point correction 0.296040 Eh
Thermal correction to Energy 0.312712 Eh
Thermal correction to Enthalpy 0.313657 Eh
Thermal correction to Gibbs Free Energy 0.252787 Eh
Sum of electronic and zero-point Energies -845.544887 Eh
Sum of electronic and thermal Energies -845.528214 Eh
Sum of electronic and thermal Enthalpies -845.527270 Eh
Sum of electronic and thermal Free Energies -845.588140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4889 -0.7806 0.1717 0.9369

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4177 -99.8568 -129.4460 -1.9755 0.5943 0.2431

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