GENERAL INFO

Title: 000282091
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191538
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H16O2
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: -844.846730523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1370 1.0696 1.1124 1.5492

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0519 -104.3322 -117.2910 1.7450 3.3167 -0.5987

JOB |

Energies

Energy Value Units
SCF Done: -844.846740319 Eh
Zero-point correction 0.287250 Eh
Thermal correction to Energy 0.304193 Eh
Thermal correction to Enthalpy 0.305137 Eh
Thermal correction to Gibbs Free Energy 0.241650 Eh
Sum of electronic and zero-point Energies -844.559490 Eh
Sum of electronic and thermal Energies -844.542547 Eh
Sum of electronic and thermal Enthalpies -844.541603 Eh
Sum of electronic and thermal Free Energies -844.605090 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5077 -1.2681 -0.7310 1.5492

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8611 -106.6870 -116.3038 -1.4797 -0.5210 -4.7686

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