GENERAL INFO

Title: 000272049
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171569
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: -920.020910764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2939 0.2018 0.2025 4.3034

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4736 -105.1180 -125.4735 7.6910 -1.9603 -1.8075

JOB |

Energies

Energy Value Units
SCF Done: -920.020913552 Eh
Zero-point correction 0.291806 Eh
Thermal correction to Energy 0.310322 Eh
Thermal correction to Enthalpy 0.311267 Eh
Thermal correction to Gibbs Free Energy 0.242125 Eh
Sum of electronic and zero-point Energies -919.729108 Eh
Sum of electronic and thermal Energies -919.710591 Eh
Sum of electronic and thermal Enthalpies -919.709647 Eh
Sum of electronic and thermal Free Energies -919.778789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2813 0.2626 -0.3415 4.3030

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4147 -106.8167 -125.6559 -10.0026 0.8851 0.5651

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