GENERAL INFO

Title: 000180933
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106442
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 10 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: -841.281959594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1662 -0.2849 -0.0252 3.1791

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0349 -115.9312 -118.9038 -8.2577 -0.2610 0.1769

JOB |

Energies

Energy Value Units
SCF Done: -841.281959237 Eh
Zero-point correction 0.222136 Eh
Thermal correction to Energy 0.236381 Eh
Thermal correction to Enthalpy 0.237326 Eh
Thermal correction to Gibbs Free Energy 0.180647 Eh
Sum of electronic and zero-point Energies -841.059824 Eh
Sum of electronic and thermal Energies -841.045578 Eh
Sum of electronic and thermal Enthalpies -841.044634 Eh
Sum of electronic and thermal Free Energies -841.101312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1669 -0.2790 -0.0032 3.1791

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9157 -115.9557 -118.9106 8.2415 0.0026 -0.0570

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