GENERAL INFO

Title: 000176779
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105415
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: -728.083648603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2164 -3.7960 -0.0003 4.3956

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0420 -96.7188 -109.2186 -15.1514 -0.0012 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -728.083653360 Eh
Zero-point correction 0.212293 Eh
Thermal correction to Energy 0.224814 Eh
Thermal correction to Enthalpy 0.225758 Eh
Thermal correction to Gibbs Free Energy 0.173504 Eh
Sum of electronic and zero-point Energies -727.871361 Eh
Sum of electronic and thermal Energies -727.858840 Eh
Sum of electronic and thermal Enthalpies -727.857895 Eh
Sum of electronic and thermal Free Energies -727.910149 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2446 3.7793 0.0003 4.3956

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1261 -96.2973 -109.2186 14.9775 0.0012 -0.0009

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