GENERAL INFO

Title: 000282102
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191527
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H16O
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: -769.685818737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6806 -0.0665 -1.3701 3.0112

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8367 -103.9194 -104.4646 -6.4674 -1.3672 -3.8276

JOB |

Energies

Energy Value Units
SCF Done: -769.685738605 Eh
Zero-point correction 0.282452 Eh
Thermal correction to Energy 0.298313 Eh
Thermal correction to Enthalpy 0.299257 Eh
Thermal correction to Gibbs Free Energy 0.238966 Eh
Sum of electronic and zero-point Energies -769.403286 Eh
Sum of electronic and thermal Energies -769.387425 Eh
Sum of electronic and thermal Enthalpies -769.386481 Eh
Sum of electronic and thermal Free Energies -769.446773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6867 -0.2153 1.3436 3.0117

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3705 -105.0669 -103.5693 6.7240 -0.4672 3.7810

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