GENERAL INFO

Title: 000108677
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85830
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: -922.175048837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0296 -0.1724 0.6712 0.6936

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3042 -127.5617 -127.5231 3.9149 -0.6936 0.5075

JOB |

Energies

Energy Value Units
SCF Done: -922.175076229 Eh
Zero-point correction 0.321285 Eh
Thermal correction to Energy 0.339524 Eh
Thermal correction to Enthalpy 0.340468 Eh
Thermal correction to Gibbs Free Energy 0.277148 Eh
Sum of electronic and zero-point Energies -921.853791 Eh
Sum of electronic and thermal Energies -921.835552 Eh
Sum of electronic and thermal Enthalpies -921.834608 Eh
Sum of electronic and thermal Free Energies -921.897928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0213 -0.1495 -0.6767 0.6933

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4913 -127.3636 -127.4606 -4.1217 -0.8906 -0.4751

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