GENERAL INFO

Title: 000007776
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4189
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 32 O 4
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: -966.669233460 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0020 -3.5767 -0.0785 3.5776

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9286 -142.7629 -127.4155 0.0302 0.6471 -0.4170

JOB |

Energies

Energy Value Units
SCF Done: -966.669230753 Eh
Zero-point correction 0.462824 Eh
Thermal correction to Energy 0.490095 Eh
Thermal correction to Enthalpy 0.491039 Eh
Thermal correction to Gibbs Free Energy 0.398983 Eh
Sum of electronic and zero-point Energies -966.206407 Eh
Sum of electronic and thermal Energies -966.179136 Eh
Sum of electronic and thermal Enthalpies -966.178191 Eh
Sum of electronic and thermal Free Energies -966.270248 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 -3.5775 0.0111 3.5776

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9285 -142.9662 -127.4041 0.0186 0.6506 -0.0080

Report data Creative Commons License
This HTML file Creative Commons License