GENERAL INFO

Title: 000169812
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102682
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -623.458955069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0213 1.4143 2.4733 2.8492

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8377 -93.4287 -100.2677 -5.5011 -8.9325 -2.3932

JOB |

Energies

Energy Value Units
SCF Done: -623.459042170 Eh
Zero-point correction 0.369018 Eh
Thermal correction to Energy 0.387143 Eh
Thermal correction to Enthalpy 0.388087 Eh
Thermal correction to Gibbs Free Energy 0.321864 Eh
Sum of electronic and zero-point Energies -623.090024 Eh
Sum of electronic and thermal Energies -623.071899 Eh
Sum of electronic and thermal Enthalpies -623.070955 Eh
Sum of electronic and thermal Free Energies -623.137178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0145 1.5721 -2.3763 2.8493

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8801 -93.8472 -99.9130 6.1125 -8.6124 2.8679

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