GENERAL INFO

Title: 000197071
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117195
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 12 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: -842.489532675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7169 2.4772 -0.0004 5.3278

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0136 -108.6919 -120.6425 11.5002 0.0015 -0.0014

JOB |

Energies

Energy Value Units
SCF Done: -842.489577058 Eh
Zero-point correction 0.245280 Eh
Thermal correction to Energy 0.260127 Eh
Thermal correction to Enthalpy 0.261071 Eh
Thermal correction to Gibbs Free Energy 0.203717 Eh
Sum of electronic and zero-point Energies -842.244297 Eh
Sum of electronic and thermal Energies -842.229450 Eh
Sum of electronic and thermal Enthalpies -842.228506 Eh
Sum of electronic and thermal Free Energies -842.285860 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9213 -2.0404 0.0004 5.3275

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0405 -106.5447 -120.6436 -13.1600 -0.0005 -0.0008

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