GENERAL INFO

Title: 000164961
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104069
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 30 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: -1117.64540512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1715 1.6710 -2.5314 3.7303

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.6847 -149.8184 -144.0348 10.0321 24.3305 4.3364

JOB |

Energies

Energy Value Units
SCF Done: -1117.64546120 Eh
Zero-point correction 0.471041 Eh
Thermal correction to Energy 0.495157 Eh
Thermal correction to Enthalpy 0.496101 Eh
Thermal correction to Gibbs Free Energy 0.418540 Eh
Sum of electronic and zero-point Energies -1117.174420 Eh
Sum of electronic and thermal Energies -1117.150304 Eh
Sum of electronic and thermal Enthalpies -1117.149360 Eh
Sum of electronic and thermal Free Energies -1117.226922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1437 1.8690 2.4144 3.7307

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.1398 -149.9675 -143.6087 -7.2657 25.1491 -4.1758

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