GENERAL INFO

Title: 000140881
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73785
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 30 O 2
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: -700.988766713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7036 1.8271 -1.6065 2.9701

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0976 -104.6496 -102.7875 -7.9920 -0.2035 4.0679

JOB |

Energies

Energy Value Units
SCF Done: -700.988764338 Eh
Zero-point correction 0.414766 Eh
Thermal correction to Energy 0.436531 Eh
Thermal correction to Enthalpy 0.437475 Eh
Thermal correction to Gibbs Free Energy 0.362817 Eh
Sum of electronic and zero-point Energies -700.573999 Eh
Sum of electronic and thermal Energies -700.552233 Eh
Sum of electronic and thermal Enthalpies -700.551289 Eh
Sum of electronic and thermal Free Energies -700.625947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6997 -1.7704 -1.6725 2.9699

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0242 -104.4276 -103.1073 -7.9474 -0.1374 -4.1108

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