GENERAL INFO

Title: 000129775
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66980
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 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: -841.485853472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5157 -3.4714 0.8672 3.6151

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4646 -105.8126 -113.8573 -9.5662 -2.1329 -5.5830

JOB |

Energies

Energy Value Units
SCF Done: -841.485826267 Eh
Zero-point correction 0.234412 Eh
Thermal correction to Energy 0.250121 Eh
Thermal correction to Enthalpy 0.251066 Eh
Thermal correction to Gibbs Free Energy 0.190597 Eh
Sum of electronic and zero-point Energies -841.251414 Eh
Sum of electronic and thermal Energies -841.235705 Eh
Sum of electronic and thermal Enthalpies -841.234761 Eh
Sum of electronic and thermal Free Energies -841.295230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3035 -3.5936 0.2481 3.6149

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4880 -103.4514 -116.5090 7.2917 -4.6035 2.9318

Report data Creative Commons License
This HTML file Creative Commons License