GENERAL INFO

Title: 000103916
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83424
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 16 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: -1035.15140196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9095 5.0428 -0.5445 5.4196

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4862 -151.7886 -139.5550 -3.2812 -4.8334 3.9759

JOB |

Energies

Energy Value Units
SCF Done: -1035.15143517 Eh
Zero-point correction 0.316795 Eh
Thermal correction to Energy 0.336389 Eh
Thermal correction to Enthalpy 0.337333 Eh
Thermal correction to Gibbs Free Energy 0.265712 Eh
Sum of electronic and zero-point Energies -1034.834640 Eh
Sum of electronic and thermal Energies -1034.815046 Eh
Sum of electronic and thermal Enthalpies -1034.814102 Eh
Sum of electronic and thermal Free Energies -1034.885723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2369 -3.8482 -3.0913 5.4192

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9885 -149.4675 -142.5540 -3.1655 3.7454 -6.4902

Report data Creative Commons License
This HTML file Creative Commons License