GENERAL INFO

Title: 000291019
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182217
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: -844.839926445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8720 -0.0743 -0.6479 1.0889

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9820 -105.4390 -119.4485 -0.4684 -6.4571 2.2884

JOB |

Energies

Energy Value Units
SCF Done: -844.839918063 Eh
Zero-point correction 0.286894 Eh
Thermal correction to Energy 0.304042 Eh
Thermal correction to Enthalpy 0.304986 Eh
Thermal correction to Gibbs Free Energy 0.239743 Eh
Sum of electronic and zero-point Energies -844.553024 Eh
Sum of electronic and thermal Energies -844.535876 Eh
Sum of electronic and thermal Enthalpies -844.534932 Eh
Sum of electronic and thermal Free Energies -844.600175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7593 -0.2464 -0.7405 1.0889

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9354 -105.4532 -117.7555 -0.8403 -7.2920 4.7729

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