GENERAL INFO

Title: 000010409
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7615
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 28 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: -662.700615673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1637 -0.8164 2.7983 2.9195

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2903 -98.2855 -107.5775 2.1100 -8.1702 1.4927

JOB |

Energies

Energy Value Units
SCF Done: -662.700622939 Eh
Zero-point correction 0.400812 Eh
Thermal correction to Energy 0.418763 Eh
Thermal correction to Enthalpy 0.419707 Eh
Thermal correction to Gibbs Free Energy 0.354737 Eh
Sum of electronic and zero-point Energies -662.299811 Eh
Sum of electronic and thermal Energies -662.281860 Eh
Sum of electronic and thermal Enthalpies -662.280916 Eh
Sum of electronic and thermal Free Energies -662.345886 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1133 -0.8278 -2.7976 2.9197

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0199 -98.4086 -107.8163 -2.1991 -8.1610 -1.7704

Report data Creative Commons License
This HTML file Creative Commons License