GENERAL INFO

Title: 000232883
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135826
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C27H22O
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: -1115.78412080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4956 -1.6288 -0.4724 1.7668

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.7294 -153.6777 -151.6121 -0.9410 -0.8575 4.2781

JOB |

Energies

Energy Value Units
SCF Done: -1115.78409059 Eh
Zero-point correction 0.402584 Eh
Thermal correction to Energy 0.425205 Eh
Thermal correction to Enthalpy 0.426149 Eh
Thermal correction to Gibbs Free Energy 0.350090 Eh
Sum of electronic and zero-point Energies -1115.381506 Eh
Sum of electronic and thermal Energies -1115.358885 Eh
Sum of electronic and thermal Enthalpies -1115.357941 Eh
Sum of electronic and thermal Free Energies -1115.434000 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3829 -1.6531 -0.4916 1.7666

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.6425 -154.0801 -151.3061 -0.7566 -1.0555 4.2169

Report data Creative Commons License
This HTML file Creative Commons License