GENERAL INFO

Title: 000149464
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84079
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -766.175595324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7372 -0.1962 -0.0001 4.7413

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8485 -88.4769 -113.0863 2.1143 0.0011 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -766.175576113 Eh
Zero-point correction 0.219676 Eh
Thermal correction to Energy 0.232011 Eh
Thermal correction to Enthalpy 0.232955 Eh
Thermal correction to Gibbs Free Energy 0.181574 Eh
Sum of electronic and zero-point Energies -765.955900 Eh
Sum of electronic and thermal Energies -765.943565 Eh
Sum of electronic and thermal Enthalpies -765.942621 Eh
Sum of electronic and thermal Free Energies -765.994003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7403 0.0987 0.0001 4.7413

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6447 -88.3991 -113.0865 -1.3970 -0.0013 -0.0008

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