GENERAL INFO

Title: 000186556
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112455
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 18 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: -960.266019006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6422 -0.9233 0.9903 2.1284

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5068 -114.1797 -140.9756 7.2821 -3.2092 -1.1539

JOB |

Energies

Energy Value Units
SCF Done: -960.266014833 Eh
Zero-point correction 0.330203 Eh
Thermal correction to Energy 0.348155 Eh
Thermal correction to Enthalpy 0.349099 Eh
Thermal correction to Gibbs Free Energy 0.285828 Eh
Sum of electronic and zero-point Energies -959.935812 Eh
Sum of electronic and thermal Energies -959.917860 Eh
Sum of electronic and thermal Enthalpies -959.916916 Eh
Sum of electronic and thermal Free Energies -959.980187 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6443 -0.9010 1.0076 2.1285

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7278 -114.2250 -140.9007 6.9720 -3.1085 -1.7189

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