GENERAL INFO

Title: 000256089
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155900
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H14O3
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: -918.804553554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1258 0.5726 5.0138 5.4758

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1678 -107.8398 -128.0382 -1.4640 8.2304 -9.1947

JOB |

Energies

Energy Value Units
SCF Done: -918.804606061 Eh
Zero-point correction 0.268564 Eh
Thermal correction to Energy 0.286383 Eh
Thermal correction to Enthalpy 0.287327 Eh
Thermal correction to Gibbs Free Energy 0.221261 Eh
Sum of electronic and zero-point Energies -918.536042 Eh
Sum of electronic and thermal Energies -918.518223 Eh
Sum of electronic and thermal Enthalpies -918.517279 Eh
Sum of electronic and thermal Free Energies -918.583345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6238 3.5727 4.1027 5.4758

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2400 -113.2403 -126.7941 -3.8948 -3.5299 -7.2632

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