GENERAL INFO

Title: 000081194
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50168
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 36 O 1
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: -933.878443910 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7530 3.0572 0.0607 3.1491

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2808 -147.1857 -145.0989 -19.8597 -0.3839 0.0209

JOB |

Energies

Energy Value Units
SCF Done: -933.878439360 Eh
Zero-point correction 0.526101 Eh
Thermal correction to Energy 0.553470 Eh
Thermal correction to Enthalpy 0.554414 Eh
Thermal correction to Gibbs Free Energy 0.463083 Eh
Sum of electronic and zero-point Energies -933.352339 Eh
Sum of electronic and thermal Energies -933.324969 Eh
Sum of electronic and thermal Enthalpies -933.324025 Eh
Sum of electronic and thermal Free Energies -933.415356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7481 3.0590 -0.0038 3.1491

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6619 -147.1265 -145.1004 21.2885 -0.0244 -0.0753

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