GENERAL INFO

Title: 000186307
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110522
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: -918.806251619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7882 -2.8282 0.0347 3.9716

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0257 -109.8037 -126.1641 8.9088 -0.6396 -0.1654

JOB |

Energies

Energy Value Units
SCF Done: -918.806281784 Eh
Zero-point correction 0.270883 Eh
Thermal correction to Energy 0.287407 Eh
Thermal correction to Enthalpy 0.288351 Eh
Thermal correction to Gibbs Free Energy 0.227436 Eh
Sum of electronic and zero-point Energies -918.535399 Eh
Sum of electronic and thermal Energies -918.518875 Eh
Sum of electronic and thermal Enthalpies -918.517931 Eh
Sum of electronic and thermal Free Energies -918.578846 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7723 2.8437 0.0033 3.9714

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7564 -109.2174 -126.1250 8.9601 1.1482 -0.1129

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