GENERAL INFO

Title: 000206758
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123869
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: -774.718561950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0988 -1.3032 0.7064 1.8452

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1513 -114.9975 -106.2402 6.2194 -1.7645 2.5549

JOB |

Energies

Energy Value Units
SCF Done: -774.718460473 Eh
Zero-point correction 0.387921 Eh
Thermal correction to Energy 0.406890 Eh
Thermal correction to Enthalpy 0.407834 Eh
Thermal correction to Gibbs Free Energy 0.338912 Eh
Sum of electronic and zero-point Energies -774.330540 Eh
Sum of electronic and thermal Energies -774.311570 Eh
Sum of electronic and thermal Enthalpies -774.310626 Eh
Sum of electronic and thermal Free Energies -774.379548 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1539 -1.1989 0.7958 1.8445

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5917 -109.7820 -110.6613 -4.3581 4.6723 4.6669

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