GENERAL INFO

Title: 000149518
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83077
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 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: -918.711865360 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0695 0.3681 1.7149 1.7554

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3076 -119.5539 -125.3649 -2.7288 -3.6725 0.6641

JOB |

Energies

Energy Value Units
SCF Done: -918.711891715 Eh
Zero-point correction 0.270269 Eh
Thermal correction to Energy 0.286432 Eh
Thermal correction to Enthalpy 0.287376 Eh
Thermal correction to Gibbs Free Energy 0.227580 Eh
Sum of electronic and zero-point Energies -918.441622 Eh
Sum of electronic and thermal Energies -918.425460 Eh
Sum of electronic and thermal Enthalpies -918.424516 Eh
Sum of electronic and thermal Free Energies -918.484312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1233 0.3536 1.7154 1.7558

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9468 -119.8975 -125.3828 -0.2331 -3.2940 0.2525

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