GENERAL INFO

Title: 000140230
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73865
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: -919.983036727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0821 2.0611 -1.1825 2.3776

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7501 -114.2644 -125.7636 10.4277 -1.3348 1.2074

JOB |

Energies

Energy Value Units
SCF Done: -919.983007011 Eh
Zero-point correction 0.289397 Eh
Thermal correction to Energy 0.308648 Eh
Thermal correction to Enthalpy 0.309592 Eh
Thermal correction to Gibbs Free Energy 0.238572 Eh
Sum of electronic and zero-point Energies -919.693610 Eh
Sum of electronic and thermal Energies -919.674359 Eh
Sum of electronic and thermal Enthalpies -919.673415 Eh
Sum of electronic and thermal Free Energies -919.744435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4373 2.1531 0.9094 2.3778

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5540 -119.2442 -124.7761 -5.8212 -3.1926 -2.2013

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