GENERAL INFO

Title: 000186892
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112122
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 14 O 3
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: -1033.00412231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5090 0.3661 -1.6967 3.9149

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0368 -128.5433 -144.8688 2.1226 4.1020 4.7484

JOB |

Energies

Energy Value Units
SCF Done: -1033.00408418 Eh
Zero-point correction 0.288213 Eh
Thermal correction to Energy 0.306822 Eh
Thermal correction to Enthalpy 0.307767 Eh
Thermal correction to Gibbs Free Energy 0.242758 Eh
Sum of electronic and zero-point Energies -1032.715871 Eh
Sum of electronic and thermal Energies -1032.697262 Eh
Sum of electronic and thermal Enthalpies -1032.696318 Eh
Sum of electronic and thermal Free Energies -1032.761327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5096 -0.2511 1.7163 3.9149

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0821 -128.5320 -145.0531 -1.2507 -4.0685 4.4033

Report data Creative Commons License
This HTML file Creative Commons License