GENERAL INFO

Title: 000251167
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155239
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: -700.985534519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8440 1.8790 1.9565 2.8409

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3989 -105.9931 -102.3335 1.7004 -4.8004 -4.6905

JOB |

Energies

Energy Value Units
SCF Done: -700.985435540 Eh
Zero-point correction 0.414729 Eh
Thermal correction to Energy 0.436655 Eh
Thermal correction to Enthalpy 0.437599 Eh
Thermal correction to Gibbs Free Energy 0.362957 Eh
Sum of electronic and zero-point Energies -700.570707 Eh
Sum of electronic and thermal Energies -700.548780 Eh
Sum of electronic and thermal Enthalpies -700.547836 Eh
Sum of electronic and thermal Free Energies -700.622479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7823 2.0105 -1.8482 2.8408

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6003 -106.7765 -101.4682 -1.3082 -4.8156 4.4534

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