GENERAL INFO

Title: 000186557
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112447
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: -960.269589779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3582 -2.3014 1.0728 2.8796

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1800 -123.3273 -139.0998 -8.3699 8.3326 -1.1286

JOB |

Energies

Energy Value Units
SCF Done: -960.269626516 Eh
Zero-point correction 0.330692 Eh
Thermal correction to Energy 0.348412 Eh
Thermal correction to Enthalpy 0.349356 Eh
Thermal correction to Gibbs Free Energy 0.286734 Eh
Sum of electronic and zero-point Energies -959.938934 Eh
Sum of electronic and thermal Energies -959.921214 Eh
Sum of electronic and thermal Enthalpies -959.920270 Eh
Sum of electronic and thermal Free Energies -959.982892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3756 -2.2999 -1.0535 2.8796

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7641 -123.1039 -139.1978 7.9833 7.9821 1.0043

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