GENERAL INFO

Title: 000186628
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112364
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: -845.843518187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0151 -0.1808 -0.0739 2.0246

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8054 -106.0607 -127.1771 6.4188 1.4082 -1.3249

JOB |

Energies

Energy Value Units
SCF Done: -845.843505878 Eh
Zero-point correction 0.296720 Eh
Thermal correction to Energy 0.313482 Eh
Thermal correction to Enthalpy 0.314426 Eh
Thermal correction to Gibbs Free Energy 0.252710 Eh
Sum of electronic and zero-point Energies -845.546786 Eh
Sum of electronic and thermal Energies -845.530024 Eh
Sum of electronic and thermal Enthalpies -845.529080 Eh
Sum of electronic and thermal Free Energies -845.590796 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0062 -0.2514 0.1040 2.0246

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0711 -105.6066 -127.1894 -5.6923 1.6713 0.6600

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