GENERAL INFO

Title: 000228855
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142029
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H26O
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: -585.399472199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1181 2.6977 0.9266 2.8549

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7532 -94.6648 -88.9070 11.4688 3.4826 -2.2703

JOB |

Energies

Energy Value Units
SCF Done: -585.399431840 Eh
Zero-point correction 0.361008 Eh
Thermal correction to Energy 0.380204 Eh
Thermal correction to Enthalpy 0.381148 Eh
Thermal correction to Gibbs Free Energy 0.308390 Eh
Sum of electronic and zero-point Energies -585.038424 Eh
Sum of electronic and thermal Energies -585.019228 Eh
Sum of electronic and thermal Enthalpies -585.018284 Eh
Sum of electronic and thermal Free Energies -585.091042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1206 2.6397 -1.0805 2.8549

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7949 -94.3512 -89.2485 -11.4276 4.2187 2.6599

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