GENERAL INFO

Title: 000235951
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154165
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H26O2
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: -774.689334901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4337 -1.7732 -1.1955 2.5747

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4446 -111.0587 -107.7989 11.3885 -1.0130 -3.5612

JOB |

Energies

Energy Value Units
SCF Done: -774.689301966 Eh
Zero-point correction 0.381082 Eh
Thermal correction to Energy 0.402942 Eh
Thermal correction to Enthalpy 0.403886 Eh
Thermal correction to Gibbs Free Energy 0.327749 Eh
Sum of electronic and zero-point Energies -774.308220 Eh
Sum of electronic and thermal Energies -774.286360 Eh
Sum of electronic and thermal Enthalpies -774.285416 Eh
Sum of electronic and thermal Free Energies -774.361552 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4044 2.0170 0.7668 2.5746

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6023 -112.9504 -106.7174 -10.9756 3.6157 -2.3046

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