GENERAL INFO

Title: 000244347
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149296
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H32O
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: -703.118142687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6767 -1.0712 0.6192 1.4102

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5440 -110.5279 -109.4731 0.9063 0.1935 -1.6513

JOB |

Energies

Energy Value Units
SCF Done: -703.118096501 Eh
Zero-point correction 0.444635 Eh
Thermal correction to Energy 0.467235 Eh
Thermal correction to Enthalpy 0.468180 Eh
Thermal correction to Gibbs Free Energy 0.387775 Eh
Sum of electronic and zero-point Energies -702.673462 Eh
Sum of electronic and thermal Energies -702.650861 Eh
Sum of electronic and thermal Enthalpies -702.649917 Eh
Sum of electronic and thermal Free Energies -702.730322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6883 -0.9940 0.7263 1.4104

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5783 -110.7413 -109.1824 0.9118 0.1463 -1.5150

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