GENERAL INFO

Title: 000251330
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155105
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H30O2
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: -700.973359292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1164 -2.1556 -0.2278 2.1707

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0441 -107.6553 -111.0815 1.2731 -3.4292 -1.0264

JOB |

Energies

Energy Value Units
SCF Done: -700.973285345 Eh
Zero-point correction 0.416294 Eh
Thermal correction to Energy 0.437387 Eh
Thermal correction to Enthalpy 0.438331 Eh
Thermal correction to Gibbs Free Energy 0.363523 Eh
Sum of electronic and zero-point Energies -700.556992 Eh
Sum of electronic and thermal Energies -700.535898 Eh
Sum of electronic and thermal Enthalpies -700.534954 Eh
Sum of electronic and thermal Free Energies -700.609763 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1066 -2.0883 -0.5829 2.1707

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0835 -107.3994 -111.3082 1.7483 -3.2914 -0.4840

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