GENERAL INFO

Title: 000222848
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132384
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H32O5
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: -1270.14588140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1343 -1.5311 2.0302 6.6405

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.8210 -158.5224 -172.4368 -7.5476 9.1898 0.4797

JOB |

Energies

Energy Value Units
SCF Done: -1270.14573793 Eh
Zero-point correction 0.506670 Eh
Thermal correction to Energy 0.534108 Eh
Thermal correction to Enthalpy 0.535052 Eh
Thermal correction to Gibbs Free Energy 0.447787 Eh
Sum of electronic and zero-point Energies -1269.639068 Eh
Sum of electronic and thermal Energies -1269.611630 Eh
Sum of electronic and thermal Enthalpies -1269.610686 Eh
Sum of electronic and thermal Free Energies -1269.697951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2565 1.3796 1.7463 6.6405

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.7002 -159.5630 -172.5534 -11.2996 -8.5705 -2.4009

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