GENERAL INFO

Title: 000288768
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183886
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: -769.691794294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4993 -2.7496 0.0003 3.7157

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8313 -109.0374 -108.2167 -0.2452 0.0025 0.0065

JOB |

Energies

Energy Value Units
SCF Done: -769.691788725 Eh
Zero-point correction 0.281219 Eh
Thermal correction to Energy 0.296840 Eh
Thermal correction to Enthalpy 0.297784 Eh
Thermal correction to Gibbs Free Energy 0.238255 Eh
Sum of electronic and zero-point Energies -769.410570 Eh
Sum of electronic and thermal Energies -769.394949 Eh
Sum of electronic and thermal Enthalpies -769.394005 Eh
Sum of electronic and thermal Free Energies -769.453534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5151 2.7352 0.0008 3.7158

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9849 -109.2553 -108.2167 0.0200 -0.0018 -0.0069

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