GENERAL INFO

Title: 000057960
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35645
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 12 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: -917.592035494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6439 0.8245 -0.3649 1.8749

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8623 -117.6301 -125.2205 -7.1760 -1.7630 1.6988

JOB |

Energies

Energy Value Units
SCF Done: -917.592029666 Eh
Zero-point correction 0.246863 Eh
Thermal correction to Energy 0.263600 Eh
Thermal correction to Enthalpy 0.264544 Eh
Thermal correction to Gibbs Free Energy 0.202372 Eh
Sum of electronic and zero-point Energies -917.345167 Eh
Sum of electronic and thermal Energies -917.328430 Eh
Sum of electronic and thermal Enthalpies -917.327486 Eh
Sum of electronic and thermal Free Energies -917.389658 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6509 0.8213 -0.3395 1.8749

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3563 -117.5285 -125.3499 -7.0622 -1.2838 1.2373

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