GENERAL INFO

Title: 000220106
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128389
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H22O2
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: -696.200640755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3243 -2.5969 0.3904 2.9411

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3487 -91.5895 -99.6814 -9.8002 -1.7372 -1.9824

JOB |

Energies

Energy Value Units
SCF Done: -696.200566570 Eh
Zero-point correction 0.327236 Eh
Thermal correction to Energy 0.344394 Eh
Thermal correction to Enthalpy 0.345338 Eh
Thermal correction to Gibbs Free Energy 0.284049 Eh
Sum of electronic and zero-point Energies -695.873331 Eh
Sum of electronic and thermal Energies -695.856172 Eh
Sum of electronic and thermal Enthalpies -695.855228 Eh
Sum of electronic and thermal Free Energies -695.916517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3172 -2.5011 0.8112 2.9408

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8826 -92.3979 -98.8996 -10.2762 0.0450 -3.3058

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