GENERAL INFO

Title: 000115018
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93971
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: -960.240627257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0607 1.7981 -0.1143 1.8027

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3621 -129.0734 -139.1668 6.7894 -2.2870 2.8803

JOB |

Energies

Energy Value Units
SCF Done: -960.240623988 Eh
Zero-point correction 0.327885 Eh
Thermal correction to Energy 0.347110 Eh
Thermal correction to Enthalpy 0.348054 Eh
Thermal correction to Gibbs Free Energy 0.280510 Eh
Sum of electronic and zero-point Energies -959.912739 Eh
Sum of electronic and thermal Energies -959.893514 Eh
Sum of electronic and thermal Enthalpies -959.892570 Eh
Sum of electronic and thermal Free Energies -959.960114 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0665 1.7986 0.1021 1.8027

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4130 -128.8157 -139.1210 -6.8903 -2.3015 -2.9267

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