GENERAL INFO

Title: 000135575
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68849
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 18 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: -997.301284739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3627 -0.7367 1.1174 1.3867

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9533 -114.9297 -140.8575 -4.0474 -3.8366 1.6397

JOB |

Energies

Energy Value Units
SCF Done: -997.301286568 Eh
Zero-point correction 0.326117 Eh
Thermal correction to Energy 0.345937 Eh
Thermal correction to Enthalpy 0.346881 Eh
Thermal correction to Gibbs Free Energy 0.279299 Eh
Sum of electronic and zero-point Energies -996.975169 Eh
Sum of electronic and thermal Energies -996.955350 Eh
Sum of electronic and thermal Enthalpies -996.954406 Eh
Sum of electronic and thermal Free Energies -997.021988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4021 0.7500 1.0950 1.3868

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0064 -114.7649 -140.9465 -3.8699 3.4665 -2.1601

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