GENERAL INFO

Title: 000195460
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118629
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 32 O 6
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: -1269.14513816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7651 3.7163 -2.3157 4.4451

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.5987 -165.1096 -157.1465 -12.7894 -7.4518 -4.0387

JOB |

Energies

Energy Value Units
SCF Done: -1269.14510284 Eh
Zero-point correction 0.503721 Eh
Thermal correction to Energy 0.529131 Eh
Thermal correction to Enthalpy 0.530075 Eh
Thermal correction to Gibbs Free Energy 0.450656 Eh
Sum of electronic and zero-point Energies -1268.641382 Eh
Sum of electronic and thermal Energies -1268.615972 Eh
Sum of electronic and thermal Enthalpies -1268.615028 Eh
Sum of electronic and thermal Free Energies -1268.694446 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7683 3.6965 2.3462 4.4451

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.4663 -165.1146 -157.1420 13.0169 -7.5149 4.0753

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