GENERAL INFO

Title: 000230964
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140458
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: -773.500730113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8009 0.8972 -0.8322 2.1773

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9235 -109.8997 -109.1767 1.8384 -0.9119 1.6741

JOB |

Energies

Energy Value Units
SCF Done: -773.500572473 Eh
Zero-point correction 0.363461 Eh
Thermal correction to Energy 0.381775 Eh
Thermal correction to Enthalpy 0.382719 Eh
Thermal correction to Gibbs Free Energy 0.315938 Eh
Sum of electronic and zero-point Energies -773.137112 Eh
Sum of electronic and thermal Energies -773.118797 Eh
Sum of electronic and thermal Enthalpies -773.117853 Eh
Sum of electronic and thermal Free Energies -773.184635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8071 -0.5440 -1.0871 2.1779

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5145 -108.8276 -110.2087 1.1312 1.3570 -1.5168

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