GENERAL INFO

Title: 000148784
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80057
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 20 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: -1114.64158985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0078 -1.9804 0.5931 2.2999

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6788 -145.8203 -160.8839 0.9442 -8.1326 2.9850

JOB |

Energies

Energy Value Units
SCF Done: -1114.64158662 Eh
Zero-point correction 0.381045 Eh
Thermal correction to Energy 0.402287 Eh
Thermal correction to Enthalpy 0.403231 Eh
Thermal correction to Gibbs Free Energy 0.331046 Eh
Sum of electronic and zero-point Energies -1114.260542 Eh
Sum of electronic and thermal Energies -1114.239299 Eh
Sum of electronic and thermal Enthalpies -1114.238355 Eh
Sum of electronic and thermal Free Energies -1114.310541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0006 -1.9255 0.7637 2.3005

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3729 -145.5518 -161.6735 0.2617 -7.5412 1.4751

Report data Creative Commons License
This HTML file Creative Commons License