GENERAL INFO

Title: 000176537
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105540
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: -844.869917683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9217 -1.1063 -1.4314 3.4364

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9980 -106.7193 -124.3415 0.7949 -3.1280 -1.6019

JOB |

Energies

Energy Value Units
SCF Done: -844.869902128 Eh
Zero-point correction 0.290040 Eh
Thermal correction to Energy 0.305757 Eh
Thermal correction to Enthalpy 0.306701 Eh
Thermal correction to Gibbs Free Energy 0.247811 Eh
Sum of electronic and zero-point Energies -844.579863 Eh
Sum of electronic and thermal Energies -844.564145 Eh
Sum of electronic and thermal Enthalpies -844.563201 Eh
Sum of electronic and thermal Free Energies -844.622091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9060 1.1744 -1.4091 3.4365

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8693 -106.5949 -124.3825 0.3106 2.6671 1.4873

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