GENERAL INFO

Title: 000186299
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110557
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 20 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: -886.237471234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1607 -1.9421 1.0931 2.2343

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2202 -119.9260 -118.8845 1.1777 -3.2467 -2.2474

JOB |

Energies

Energy Value Units
SCF Done: -886.237415813 Eh
Zero-point correction 0.343376 Eh
Thermal correction to Energy 0.362267 Eh
Thermal correction to Enthalpy 0.363211 Eh
Thermal correction to Gibbs Free Energy 0.295386 Eh
Sum of electronic and zero-point Energies -885.894040 Eh
Sum of electronic and thermal Energies -885.875149 Eh
Sum of electronic and thermal Enthalpies -885.874205 Eh
Sum of electronic and thermal Free Energies -885.942030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2528 1.4067 -1.7172 2.2342

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8535 -117.5296 -120.9287 2.7678 -0.5304 -1.7317

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