GENERAL INFO

Title: 000146013
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78937
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: -841.474322347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8249 2.2599 -1.9428 3.0922

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2208 -101.7188 -113.6925 -8.8688 3.4945 -0.8876

JOB |

Energies

Energy Value Units
SCF Done: -841.474349840 Eh
Zero-point correction 0.235179 Eh
Thermal correction to Energy 0.250723 Eh
Thermal correction to Enthalpy 0.251667 Eh
Thermal correction to Gibbs Free Energy 0.191729 Eh
Sum of electronic and zero-point Energies -841.239170 Eh
Sum of electronic and thermal Energies -841.223627 Eh
Sum of electronic and thermal Enthalpies -841.222683 Eh
Sum of electronic and thermal Free Energies -841.282620 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8589 -2.5789 1.4738 3.0920

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9622 -101.1001 -113.8290 9.8557 -0.8084 2.1399

Report data Creative Commons License
This HTML file Creative Commons License