GENERAL INFO

Title: 000219510
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128839
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H28O
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: -586.592817739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3547 0.1152 -1.6312 1.6733

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2122 -89.2701 -95.7897 2.5910 0.8141 -3.3894

JOB |

Energies

Energy Value Units
SCF Done: -586.592931880 Eh
Zero-point correction 0.384133 Eh
Thermal correction to Energy 0.403435 Eh
Thermal correction to Enthalpy 0.404379 Eh
Thermal correction to Gibbs Free Energy 0.334927 Eh
Sum of electronic and zero-point Energies -586.208799 Eh
Sum of electronic and thermal Energies -586.189497 Eh
Sum of electronic and thermal Enthalpies -586.188553 Eh
Sum of electronic and thermal Free Energies -586.258004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3774 0.1096 -1.6265 1.6734

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9431 -89.4848 -95.8380 2.7249 0.7027 -3.4180

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