GENERAL INFO

Title: 000191577
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115129
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 32 O 5
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: -1194.02310464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8969 3.3736 0.5156 3.5287

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9035 -163.0548 -166.4192 16.7287 4.1619 -9.3842

JOB |

Energies

Energy Value Units
SCF Done: -1194.02298201 Eh
Zero-point correction 0.498109 Eh
Thermal correction to Energy 0.523399 Eh
Thermal correction to Enthalpy 0.524344 Eh
Thermal correction to Gibbs Free Energy 0.444767 Eh
Sum of electronic and zero-point Energies -1193.524873 Eh
Sum of electronic and thermal Energies -1193.499583 Eh
Sum of electronic and thermal Enthalpies -1193.498638 Eh
Sum of electronic and thermal Free Energies -1193.578215 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8864 3.3347 0.7377 3.5285

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0672 -161.8487 -167.4181 16.5297 5.5032 -8.8102

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