GENERAL INFO

Title: 000106802
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86346
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: -585.373927312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7332 1.1896 0.0764 2.1036

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2628 -93.2041 -88.4025 -4.5114 1.7600 0.4868

JOB |

Energies

Energy Value Units
SCF Done: -585.373899307 Eh
Zero-point correction 0.361595 Eh
Thermal correction to Energy 0.380362 Eh
Thermal correction to Enthalpy 0.381306 Eh
Thermal correction to Gibbs Free Energy 0.313379 Eh
Sum of electronic and zero-point Energies -585.012304 Eh
Sum of electronic and thermal Energies -584.993537 Eh
Sum of electronic and thermal Enthalpies -584.992593 Eh
Sum of electronic and thermal Free Energies -585.060520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7042 -1.2253 -0.1390 2.1036

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0776 -93.4249 -88.2914 4.4595 -1.6951 0.3720

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