GENERAL INFO

Title: 000111224
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88591
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 32 O 3
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: -1043.68531392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0730 3.1441 -4.9495 5.9611

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.4276 -141.1585 -145.9640 -4.9503 0.1876 2.6540

JOB |

Energies

Energy Value Units
SCF Done: -1043.68530964 Eh
Zero-point correction 0.489148 Eh
Thermal correction to Energy 0.512385 Eh
Thermal correction to Enthalpy 0.513330 Eh
Thermal correction to Gibbs Free Energy 0.438997 Eh
Sum of electronic and zero-point Energies -1043.196162 Eh
Sum of electronic and thermal Energies -1043.172924 Eh
Sum of electronic and thermal Enthalpies -1043.171980 Eh
Sum of electronic and thermal Free Energies -1043.246312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0704 -3.1651 -4.9367 5.9611

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.4395 -141.4076 -145.8531 -4.9356 -0.0568 -2.8024

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