GENERAL INFO

Title: 000184047
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112934
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: -728.053135401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7738 3.5854 0.0002 5.2055

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2103 -93.2394 -109.4249 16.6817 -0.0005 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -728.053136311 Eh
Zero-point correction 0.211519 Eh
Thermal correction to Energy 0.224011 Eh
Thermal correction to Enthalpy 0.224955 Eh
Thermal correction to Gibbs Free Energy 0.172672 Eh
Sum of electronic and zero-point Energies -727.841617 Eh
Sum of electronic and thermal Energies -727.829125 Eh
Sum of electronic and thermal Enthalpies -727.828181 Eh
Sum of electronic and thermal Free Energies -727.880464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7456 3.6149 0.0002 5.2055

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8158 -93.5071 -109.4248 16.6420 -0.0002 -0.0007

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