GENERAL INFO

Title: 000054272
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34884
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 16 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: -996.117060699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4350 -0.4881 -1.0422 1.2304

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6316 -122.7542 -136.2626 -20.7681 -5.9501 1.1705

JOB |

Energies

Energy Value Units
SCF Done: -996.117112797 Eh
Zero-point correction 0.303565 Eh
Thermal correction to Energy 0.322794 Eh
Thermal correction to Enthalpy 0.323739 Eh
Thermal correction to Gibbs Free Energy 0.257047 Eh
Sum of electronic and zero-point Energies -995.813548 Eh
Sum of electronic and thermal Energies -995.794318 Eh
Sum of electronic and thermal Enthalpies -995.793374 Eh
Sum of electronic and thermal Free Energies -995.860066 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4075 0.5126 1.0414 1.2302

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6431 -120.8324 -136.1888 20.0153 5.7166 1.4760

Report data Creative Commons License
This HTML file Creative Commons License