GENERAL INFO

Title: 000085372
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54350
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 18 O 1
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: -885.079658163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3182 0.2449 1.5589 1.6098

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5978 -111.2916 -135.8721 1.4519 -2.9427 -3.6210

JOB |

Energies

Energy Value Units
SCF Done: -885.079704348 Eh
Zero-point correction 0.323990 Eh
Thermal correction to Energy 0.341982 Eh
Thermal correction to Enthalpy 0.342926 Eh
Thermal correction to Gibbs Free Energy 0.278369 Eh
Sum of electronic and zero-point Energies -884.755714 Eh
Sum of electronic and thermal Energies -884.737722 Eh
Sum of electronic and thermal Enthalpies -884.736778 Eh
Sum of electronic and thermal Free Energies -884.801335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3073 -0.2475 1.5606 1.6097

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3417 -111.4199 -136.0384 1.5252 2.9570 2.9139

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