GENERAL INFO

Title: 000164838
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104151
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: -1193.99109866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6790 -0.3550 -2.6201 3.1321

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.6535 -150.7756 -168.0978 10.1320 -14.4178 6.5412

JOB |

Energies

Energy Value Units
SCF Done: -1193.99114539 Eh
Zero-point correction 0.497041 Eh
Thermal correction to Energy 0.522199 Eh
Thermal correction to Enthalpy 0.523144 Eh
Thermal correction to Gibbs Free Energy 0.444489 Eh
Sum of electronic and zero-point Energies -1193.494104 Eh
Sum of electronic and thermal Energies -1193.468946 Eh
Sum of electronic and thermal Enthalpies -1193.468002 Eh
Sum of electronic and thermal Free Energies -1193.546656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6694 0.4461 -2.6123 3.1321

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.8436 -150.2618 -168.5633 9.3766 14.9739 -5.9717

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