GENERAL INFO

Title: 000243657
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147527
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: -844.807936409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1231 3.5163 0.1933 4.1121

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3772 -112.1308 -125.3775 0.7445 -0.0863 0.5581

JOB |

Energies

Energy Value Units
SCF Done: -844.807941264 Eh
Zero-point correction 0.284831 Eh
Thermal correction to Energy 0.303048 Eh
Thermal correction to Enthalpy 0.303992 Eh
Thermal correction to Gibbs Free Energy 0.235711 Eh
Sum of electronic and zero-point Energies -844.523110 Eh
Sum of electronic and thermal Energies -844.504893 Eh
Sum of electronic and thermal Enthalpies -844.503949 Eh
Sum of electronic and thermal Free Energies -844.572230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1804 3.4863 -0.0266 4.1121

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8311 -112.4979 -125.3984 0.5672 0.1209 -0.0741

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