GENERAL INFO

Title: 000148352
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80291
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: -841.483589228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6658 1.8972 -0.1944 3.2777

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9236 -95.7027 -117.1379 -0.4949 -1.8443 3.4704

JOB |

Energies

Energy Value Units
SCF Done: -841.483578173 Eh
Zero-point correction 0.235088 Eh
Thermal correction to Energy 0.250530 Eh
Thermal correction to Enthalpy 0.251474 Eh
Thermal correction to Gibbs Free Energy 0.193157 Eh
Sum of electronic and zero-point Energies -841.248491 Eh
Sum of electronic and thermal Energies -841.233049 Eh
Sum of electronic and thermal Enthalpies -841.232104 Eh
Sum of electronic and thermal Free Energies -841.290421 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6881 1.8663 -0.1855 3.2777

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6630 -95.5019 -117.0553 -0.2032 -1.9081 3.6735

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