GENERAL INFO

Title: 000114416
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94141
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -777.093438293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6741 0.4756 -1.6363 1.8325

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2132 -108.3240 -120.1939 2.4202 -2.9709 0.4726

JOB |

Energies

Energy Value Units
SCF Done: -777.093242913 Eh
Zero-point correction 0.426214 Eh
Thermal correction to Energy 0.448025 Eh
Thermal correction to Enthalpy 0.448969 Eh
Thermal correction to Gibbs Free Energy 0.372380 Eh
Sum of electronic and zero-point Energies -776.667029 Eh
Sum of electronic and thermal Energies -776.645218 Eh
Sum of electronic and thermal Enthalpies -776.644273 Eh
Sum of electronic and thermal Free Energies -776.720863 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5357 0.5691 1.6575 1.8326

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1285 -109.2933 -120.3658 -1.8138 -2.7148 -0.8463

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