GENERAL INFO

Title: 000138785
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71808
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -960.207286299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0964 -2.1497 -2.8986 4.7551

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6071 -125.5521 -133.8955 2.8667 3.8269 -0.2466

JOB |

Energies

Energy Value Units
SCF Done: -960.207233964 Eh
Zero-point correction 0.326535 Eh
Thermal correction to Energy 0.345806 Eh
Thermal correction to Enthalpy 0.346750 Eh
Thermal correction to Gibbs Free Energy 0.275971 Eh
Sum of electronic and zero-point Energies -959.880699 Eh
Sum of electronic and thermal Energies -959.861428 Eh
Sum of electronic and thermal Enthalpies -959.860484 Eh
Sum of electronic and thermal Free Energies -959.931263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2463 -1.2493 -3.2424 4.7552

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2887 -126.0119 -133.6771 1.3992 4.1689 1.3140

Report data Creative Commons License
This HTML file Creative Commons License