GENERAL INFO

Title: 000187404
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111656
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: -845.848169008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3743 -0.9347 0.2934 1.6877

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3650 -109.8945 -128.2789 -8.4959 4.5352 3.0282

JOB |

Energies

Energy Value Units
SCF Done: -845.848168191 Eh
Zero-point correction 0.296787 Eh
Thermal correction to Energy 0.313606 Eh
Thermal correction to Enthalpy 0.314550 Eh
Thermal correction to Gibbs Free Energy 0.251969 Eh
Sum of electronic and zero-point Energies -845.551381 Eh
Sum of electronic and thermal Energies -845.534563 Eh
Sum of electronic and thermal Enthalpies -845.533618 Eh
Sum of electronic and thermal Free Energies -845.596199 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3903 0.8995 -0.3267 1.6878

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1538 -109.3060 -128.4914 7.9783 -4.6892 2.4835

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