GENERAL INFO

Title: 000183077
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113572
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 24 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: -848.652015998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9736 -0.4552 1.7664 2.0677

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6112 -127.8678 -109.8503 20.1968 0.0695 -1.8320

JOB |

Energies

Energy Value Units
SCF Done: -848.651999565 Eh
Zero-point correction 0.368835 Eh
Thermal correction to Energy 0.387450 Eh
Thermal correction to Enthalpy 0.388394 Eh
Thermal correction to Gibbs Free Energy 0.322912 Eh
Sum of electronic and zero-point Energies -848.283164 Eh
Sum of electronic and thermal Energies -848.264549 Eh
Sum of electronic and thermal Enthalpies -848.263605 Eh
Sum of electronic and thermal Free Energies -848.329088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9763 1.4177 1.1457 2.0678

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2661 -119.5716 -117.2054 16.4350 -11.8796 8.9404

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