GENERAL INFO

Title: 000156460
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95567
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: -1117.67302200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8042 -0.5997 -0.5964 1.1670

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7827 -140.4280 -151.3997 -9.6488 -10.5632 2.3677

JOB |

Energies

Energy Value Units
SCF Done: -1117.67301107 Eh
Zero-point correction 0.465328 Eh
Thermal correction to Energy 0.491953 Eh
Thermal correction to Enthalpy 0.492897 Eh
Thermal correction to Gibbs Free Energy 0.408869 Eh
Sum of electronic and zero-point Energies -1117.207684 Eh
Sum of electronic and thermal Energies -1117.181058 Eh
Sum of electronic and thermal Enthalpies -1117.180114 Eh
Sum of electronic and thermal Free Energies -1117.264142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8046 -0.5912 -0.6042 1.1671

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7918 -140.5329 -151.3118 -9.4970 -10.6940 2.4832

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