GENERAL INFO

Title: 000176935
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105294
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: -844.871047323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0506 -1.8813 0.6837 5.4327

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6712 -106.6652 -118.5081 26.6588 0.3176 1.1430

JOB |

Energies

Energy Value Units
SCF Done: -844.871059000 Eh
Zero-point correction 0.288910 Eh
Thermal correction to Energy 0.305317 Eh
Thermal correction to Enthalpy 0.306261 Eh
Thermal correction to Gibbs Free Energy 0.244979 Eh
Sum of electronic and zero-point Energies -844.582149 Eh
Sum of electronic and thermal Energies -844.565742 Eh
Sum of electronic and thermal Enthalpies -844.564798 Eh
Sum of electronic and thermal Free Energies -844.626080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0156 1.9762 0.6733 5.4327

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2141 -107.7459 -118.5182 27.1425 -0.2746 -1.1027

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