GENERAL INFO

Title: 000186559
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112450
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 18 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: -885.119135114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6000 0.2744 0.9564 2.7839

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1529 -113.8970 -136.0930 2.5250 -0.7196 -1.3360

JOB |

Energies

Energy Value Units
SCF Done: -885.119091852 Eh
Zero-point correction 0.326379 Eh
Thermal correction to Energy 0.343082 Eh
Thermal correction to Enthalpy 0.344026 Eh
Thermal correction to Gibbs Free Energy 0.283782 Eh
Sum of electronic and zero-point Energies -884.792713 Eh
Sum of electronic and thermal Energies -884.776010 Eh
Sum of electronic and thermal Enthalpies -884.775066 Eh
Sum of electronic and thermal Free Energies -884.835310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5953 0.3138 0.9572 2.7840

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9776 -113.9493 -136.1008 2.3183 -0.5744 -1.3189

Report data Creative Commons License
This HTML file Creative Commons License