GENERAL INFO

Title: 000190150
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116612
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 O 2
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: -844.878322431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1297 -0.3012 -1.0603 2.3981

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4241 -105.9723 -120.7577 0.4189 7.5932 -2.6947

JOB |

Energies

Energy Value Units
SCF Done: -844.878317938 Eh
Zero-point correction 0.290269 Eh
Thermal correction to Energy 0.306037 Eh
Thermal correction to Enthalpy 0.306981 Eh
Thermal correction to Gibbs Free Energy 0.247520 Eh
Sum of electronic and zero-point Energies -844.588049 Eh
Sum of electronic and thermal Energies -844.572281 Eh
Sum of electronic and thermal Enthalpies -844.571337 Eh
Sum of electronic and thermal Free Energies -844.630798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1463 0.2650 -1.0369 2.3983

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7848 -105.8712 -120.5751 0.1156 -7.3918 2.3492

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