GENERAL INFO

Title: 000219363
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128943
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H26O2
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: -660.560317143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7198 -0.8248 1.5606 1.9062

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0097 -95.8608 -98.3689 -0.4494 0.0564 3.6185

JOB |

Energies

Energy Value Units
SCF Done: -660.560309335 Eh
Zero-point correction 0.365693 Eh
Thermal correction to Energy 0.384723 Eh
Thermal correction to Enthalpy 0.385667 Eh
Thermal correction to Gibbs Free Energy 0.316057 Eh
Sum of electronic and zero-point Energies -660.194616 Eh
Sum of electronic and thermal Energies -660.175586 Eh
Sum of electronic and thermal Enthalpies -660.174642 Eh
Sum of electronic and thermal Free Energies -660.244252 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6901 0.1261 -1.7723 1.9061

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9335 -93.5255 -100.9405 -0.1445 0.0592 1.1955

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