GENERAL INFO

Title: 000107272
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85240
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 26 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: -585.391401142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4343 0.8767 -0.7142 1.8265

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0251 -91.7085 -91.3906 0.5495 -3.5720 1.5511

JOB |

Energies

Energy Value Units
SCF Done: -585.391407903 Eh
Zero-point correction 0.364151 Eh
Thermal correction to Energy 0.381070 Eh
Thermal correction to Enthalpy 0.382014 Eh
Thermal correction to Gibbs Free Energy 0.320626 Eh
Sum of electronic and zero-point Energies -585.027257 Eh
Sum of electronic and thermal Energies -585.010338 Eh
Sum of electronic and thermal Enthalpies -585.009394 Eh
Sum of electronic and thermal Free Energies -585.070782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4107 -0.9136 0.7157 1.8268

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3298 -91.7811 -91.1449 -0.7727 3.7582 1.4820

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