GENERAL INFO

Title: 000124416
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90825
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 O 3
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: -919.983533034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0143 -5.6943 -0.6574 6.0757

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5055 -133.5329 -122.2381 -13.9288 1.3934 -3.6506

JOB |

Energies

Energy Value Units
SCF Done: -919.983526847 Eh
Zero-point correction 0.291516 Eh
Thermal correction to Energy 0.309488 Eh
Thermal correction to Enthalpy 0.310432 Eh
Thermal correction to Gibbs Free Energy 0.245540 Eh
Sum of electronic and zero-point Energies -919.692011 Eh
Sum of electronic and thermal Energies -919.674039 Eh
Sum of electronic and thermal Enthalpies -919.673094 Eh
Sum of electronic and thermal Free Energies -919.737986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0016 -5.6725 0.8552 6.0757

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3953 -133.3501 -122.4683 13.7600 1.1834 4.1317

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