GENERAL INFO

Title: 000101380
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82743
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: -844.887739357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5717 -0.0484 -1.4667 1.5749

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1399 -107.7050 -123.6011 -1.0833 -8.6375 -7.4897

JOB |

Energies

Energy Value Units
SCF Done: -844.887736820 Eh
Zero-point correction 0.287962 Eh
Thermal correction to Energy 0.304941 Eh
Thermal correction to Enthalpy 0.305885 Eh
Thermal correction to Gibbs Free Energy 0.239938 Eh
Sum of electronic and zero-point Energies -844.599775 Eh
Sum of electronic and thermal Energies -844.582796 Eh
Sum of electronic and thermal Enthalpies -844.581852 Eh
Sum of electronic and thermal Free Energies -844.647799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5614 -0.5540 -1.3633 1.5750

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5121 -104.6519 -126.5375 2.4605 8.0272 -0.5693

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