GENERAL INFO

Title: 000075224
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49318
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 26 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: -737.626580998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8847 0.0990 2.2522 2.9384

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1371 -103.8516 -115.6383 -0.3926 8.1318 1.3697

JOB |

Energies

Energy Value Units
SCF Done: -737.626551852 Eh
Zero-point correction 0.382998 Eh
Thermal correction to Energy 0.404719 Eh
Thermal correction to Enthalpy 0.405663 Eh
Thermal correction to Gibbs Free Energy 0.332042 Eh
Sum of electronic and zero-point Energies -737.243553 Eh
Sum of electronic and thermal Energies -737.221833 Eh
Sum of electronic and thermal Enthalpies -737.220889 Eh
Sum of electronic and thermal Free Energies -737.294510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9402 -0.0353 -2.2061 2.9381

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4700 -103.9537 -115.4268 1.1284 8.1697 -1.9522

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