GENERAL INFO

Title: 000186573
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112430
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 18 O 2
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: -922.201903758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9858 2.7384 0.7535 3.4656

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8003 -130.5678 -130.6855 -4.3562 -3.7955 0.1811

JOB |

Energies

Energy Value Units
SCF Done: -922.201935938 Eh
Zero-point correction 0.325928 Eh
Thermal correction to Energy 0.342826 Eh
Thermal correction to Enthalpy 0.343770 Eh
Thermal correction to Gibbs Free Energy 0.282594 Eh
Sum of electronic and zero-point Energies -921.876008 Eh
Sum of electronic and thermal Energies -921.859110 Eh
Sum of electronic and thermal Enthalpies -921.858166 Eh
Sum of electronic and thermal Free Energies -921.919342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0313 2.7364 0.6287 3.4654

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3811 -129.6136 -130.5985 -4.7245 -3.7418 0.4548

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