GENERAL INFO

Title: 000186558
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112440
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: -845.871064712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9491 -0.7183 -1.2734 1.7431

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3859 -108.4318 -128.7182 4.9195 9.3339 -4.4645

JOB |

Energies

Energy Value Units
SCF Done: -845.871107601 Eh
Zero-point correction 0.299421 Eh
Thermal correction to Energy 0.314686 Eh
Thermal correction to Enthalpy 0.315630 Eh
Thermal correction to Gibbs Free Energy 0.257689 Eh
Sum of electronic and zero-point Energies -845.571686 Eh
Sum of electronic and thermal Energies -845.556422 Eh
Sum of electronic and thermal Enthalpies -845.555478 Eh
Sum of electronic and thermal Free Energies -845.613419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9589 0.6755 -1.2894 1.7431

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1895 -108.0391 -128.8847 4.3909 -9.2562 3.8170

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