GENERAL INFO

Title: 000275805
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173269
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H16O3
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: -920.000098903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1923 0.4655 2.2282 2.5697

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7496 -119.0171 -113.5243 -6.6864 9.0458 -3.6173

JOB |

Energies

Energy Value Units
SCF Done: -920.000093536 Eh
Zero-point correction 0.292735 Eh
Thermal correction to Energy 0.310167 Eh
Thermal correction to Enthalpy 0.311111 Eh
Thermal correction to Gibbs Free Energy 0.247190 Eh
Sum of electronic and zero-point Energies -919.707358 Eh
Sum of electronic and thermal Energies -919.689926 Eh
Sum of electronic and thermal Enthalpies -919.688982 Eh
Sum of electronic and thermal Free Energies -919.752903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1165 0.5083 2.2579 2.5696

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1432 -119.8476 -113.4626 -6.0384 9.0124 -2.9099

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