GENERAL INFO

Title: 000181727
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105984
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 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: -727.126719358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2262 1.6882 0.7701 2.2241

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7666 -85.9580 -103.5498 7.6383 1.2896 -4.1599

JOB |

Energies

Energy Value Units
SCF Done: -727.126693717 Eh
Zero-point correction 0.204411 Eh
Thermal correction to Energy 0.217049 Eh
Thermal correction to Enthalpy 0.217993 Eh
Thermal correction to Gibbs Free Energy 0.165239 Eh
Sum of electronic and zero-point Energies -726.922283 Eh
Sum of electronic and thermal Energies -726.909645 Eh
Sum of electronic and thermal Enthalpies -726.908701 Eh
Sum of electronic and thermal Free Energies -726.961455 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3082 1.6069 0.8091 2.2244

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3394 -84.7891 -103.8556 7.4293 2.0132 -3.3677

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