GENERAL INFO

Title: 000084251
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55041
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -918.771604778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6226 -0.5454 -0.9628 1.2696

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3297 -113.3891 -115.3652 2.0067 1.2222 -4.8184

JOB |

Energies

Energy Value Units
SCF Done: -918.771589316 Eh
Zero-point correction 0.267450 Eh
Thermal correction to Energy 0.284920 Eh
Thermal correction to Enthalpy 0.285864 Eh
Thermal correction to Gibbs Free Energy 0.218814 Eh
Sum of electronic and zero-point Energies -918.504140 Eh
Sum of electronic and thermal Energies -918.486670 Eh
Sum of electronic and thermal Enthalpies -918.485725 Eh
Sum of electronic and thermal Free Energies -918.552776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6449 -0.5503 0.9448 1.2694

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9452 -114.3637 -114.8610 -2.9421 0.5182 4.9633

Report data Creative Commons License
This HTML file Creative Commons License