GENERAL INFO

Title: 000221717
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130673
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H24O2
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: -773.524614552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8459 -1.4427 -0.8573 1.8793

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8444 -110.4270 -109.0161 -1.7917 0.8556 -1.2811

JOB |

Energies

Energy Value Units
SCF Done: -773.524611882 Eh
Zero-point correction 0.363402 Eh
Thermal correction to Energy 0.383336 Eh
Thermal correction to Enthalpy 0.384280 Eh
Thermal correction to Gibbs Free Energy 0.310960 Eh
Sum of electronic and zero-point Energies -773.161209 Eh
Sum of electronic and thermal Energies -773.141276 Eh
Sum of electronic and thermal Enthalpies -773.140332 Eh
Sum of electronic and thermal Free Energies -773.213651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8677 -1.4373 0.8446 1.8793

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5225 -110.0316 -109.0094 2.3196 0.5710 1.2065

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