GENERAL INFO

Title: 000108243
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86118
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -699.559958014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3043 2.4699 -1.1673 3.0273

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7342 -107.2130 -105.8778 10.7370 -4.3352 1.9554

JOB |

Energies

Energy Value Units
SCF Done: -699.559948519 Eh
Zero-point correction 0.381001 Eh
Thermal correction to Energy 0.399468 Eh
Thermal correction to Enthalpy 0.400412 Eh
Thermal correction to Gibbs Free Energy 0.336692 Eh
Sum of electronic and zero-point Energies -699.178947 Eh
Sum of electronic and thermal Energies -699.160481 Eh
Sum of electronic and thermal Enthalpies -699.159536 Eh
Sum of electronic and thermal Free Energies -699.223257 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2921 -2.4837 1.1517 3.0273

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6472 -107.4981 -105.8931 -10.8336 4.2664 2.0592

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