GENERAL INFO

Title: 000221944
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130352
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H28O2
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: -737.874225361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7021 -1.3972 0.6220 1.6828

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8950 -111.8328 -105.5649 -3.4627 1.6491 2.6222

JOB |

Energies

Energy Value Units
SCF Done: -737.874196451 Eh
Zero-point correction 0.402521 Eh
Thermal correction to Energy 0.422769 Eh
Thermal correction to Enthalpy 0.423713 Eh
Thermal correction to Gibbs Free Energy 0.350250 Eh
Sum of electronic and zero-point Energies -737.471675 Eh
Sum of electronic and thermal Energies -737.451427 Eh
Sum of electronic and thermal Enthalpies -737.450483 Eh
Sum of electronic and thermal Free Energies -737.523946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7026 -1.4194 0.5679 1.6825

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9292 -111.7905 -105.6096 -3.6143 1.1934 2.6425

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