GENERAL INFO

Title: 000061050
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45141
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 24 O 2
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: -773.525584812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3932 -1.2833 -0.8936 2.0944

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0388 -111.1271 -108.3040 6.6877 0.2192 -3.4350

JOB |

Energies

Energy Value Units
SCF Done: -773.525597249 Eh
Zero-point correction 0.362955 Eh
Thermal correction to Energy 0.383203 Eh
Thermal correction to Enthalpy 0.384147 Eh
Thermal correction to Gibbs Free Energy 0.308450 Eh
Sum of electronic and zero-point Energies -773.162642 Eh
Sum of electronic and thermal Energies -773.142394 Eh
Sum of electronic and thermal Enthalpies -773.141450 Eh
Sum of electronic and thermal Free Energies -773.217147 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4140 1.2435 -0.9169 2.0944

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4706 -110.3846 -108.4637 7.0581 -0.7946 3.4011

Report data Creative Commons License
This HTML file Creative Commons License