GENERAL INFO

Title: 000184956
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111790
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 O 4
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: -1075.85024989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9997 2.0607 1.8973 4.8830

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.4322 -126.8506 -151.1848 0.8055 -8.3003 -0.6869

JOB |

Energies

Energy Value Units
SCF Done: -1075.85024888 Eh
Zero-point correction 0.393172 Eh
Thermal correction to Energy 0.415923 Eh
Thermal correction to Enthalpy 0.416867 Eh
Thermal correction to Gibbs Free Energy 0.343258 Eh
Sum of electronic and zero-point Energies -1075.457076 Eh
Sum of electronic and thermal Energies -1075.434326 Eh
Sum of electronic and thermal Enthalpies -1075.433381 Eh
Sum of electronic and thermal Free Energies -1075.506991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9875 -1.8962 2.0857 4.8833

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.6561 -126.8875 -151.2712 1.3435 8.4266 -1.4628

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