GENERAL INFO

Title: 000085942
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53929
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: -700.982520996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 -0.0038 0.7628 0.7628

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8003 -111.2592 -99.0257 -3.4039 -0.0104 -0.0457

JOB |

Energies

Energy Value Units
SCF Done: -700.982513592 Eh
Zero-point correction 0.416840 Eh
Thermal correction to Energy 0.438702 Eh
Thermal correction to Enthalpy 0.439647 Eh
Thermal correction to Gibbs Free Energy 0.363352 Eh
Sum of electronic and zero-point Energies -700.565673 Eh
Sum of electronic and thermal Energies -700.543811 Eh
Sum of electronic and thermal Enthalpies -700.542867 Eh
Sum of electronic and thermal Free Energies -700.619162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -0.7628 -0.0030 0.7628

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8275 -98.8641 -111.2320 0.0172 -3.4373 0.0613

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