GENERAL INFO

Title: 000179163
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110299
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 20 O 3
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: -1036.49708109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3156 0.1515 1.3171 1.8677

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6810 -122.8696 -138.9046 -2.3347 -3.1879 -1.6762

JOB |

Energies

Energy Value Units
SCF Done: -1036.49702546 Eh
Zero-point correction 0.351064 Eh
Thermal correction to Energy 0.371496 Eh
Thermal correction to Enthalpy 0.372440 Eh
Thermal correction to Gibbs Free Energy 0.298937 Eh
Sum of electronic and zero-point Energies -1036.145961 Eh
Sum of electronic and thermal Energies -1036.125529 Eh
Sum of electronic and thermal Enthalpies -1036.124585 Eh
Sum of electronic and thermal Free Energies -1036.198088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1932 -0.4673 -1.3582 1.8673

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2713 -127.6893 -138.6440 6.3708 -1.9644 3.1407

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