GENERAL INFO

Title: 000165258
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103892
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 28 O 2
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: -737.852993406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6141 -0.3809 -0.3811 2.6691

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9233 -108.6986 -109.3490 7.5753 3.3419 -4.4059

JOB |

Energies

Energy Value Units
SCF Done: -737.853029280 Eh
Zero-point correction 0.402633 Eh
Thermal correction to Energy 0.421560 Eh
Thermal correction to Enthalpy 0.422505 Eh
Thermal correction to Gibbs Free Energy 0.358284 Eh
Sum of electronic and zero-point Energies -737.450396 Eh
Sum of electronic and thermal Energies -737.431469 Eh
Sum of electronic and thermal Enthalpies -737.430525 Eh
Sum of electronic and thermal Free Energies -737.494745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6066 -0.4113 0.4000 2.6690

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8905 -108.8314 -109.4377 -7.3534 3.3191 4.4950

Report data Creative Commons License
This HTML file Creative Commons License