GENERAL INFO

Title: 000006697
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3435
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 10 O 1
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: -728.105502730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5123 3.9133 -0.0001 4.1954

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2897 -99.8474 -109.2260 5.7713 -0.0008 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -728.105502740 Eh
Zero-point correction 0.213999 Eh
Thermal correction to Energy 0.226076 Eh
Thermal correction to Enthalpy 0.227020 Eh
Thermal correction to Gibbs Free Energy 0.175804 Eh
Sum of electronic and zero-point Energies -727.891504 Eh
Sum of electronic and thermal Energies -727.879427 Eh
Sum of electronic and thermal Enthalpies -727.878483 Eh
Sum of electronic and thermal Free Energies -727.929698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5123 3.9133 -0.0001 4.1954

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2524 -99.7644 -109.2260 5.7071 -0.0012 0.0019

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