GENERAL INFO

Title: 000233655
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138587
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: -773.503294876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2128 -2.1239 0.2640 2.1508

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9606 -110.5699 -107.9096 0.3078 -0.2082 0.5200

JOB |

Energies

Energy Value Units
SCF Done: -773.503330240 Eh
Zero-point correction 0.364512 Eh
Thermal correction to Energy 0.383012 Eh
Thermal correction to Enthalpy 0.383956 Eh
Thermal correction to Gibbs Free Energy 0.319024 Eh
Sum of electronic and zero-point Energies -773.138818 Eh
Sum of electronic and thermal Energies -773.120318 Eh
Sum of electronic and thermal Enthalpies -773.119374 Eh
Sum of electronic and thermal Free Energies -773.184306 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2697 -2.1165 0.2732 2.1511

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0840 -110.3944 -107.9043 0.8531 -0.3150 0.4933

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