GENERAL INFO

Title: 000273491
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170531
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H20O
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: -772.059515773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4836 1.0606 -1.7073 2.0672

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9347 -108.7608 -107.4700 -1.1272 -1.3090 0.9977

JOB |

Energies

Energy Value Units
SCF Done: -772.059491930 Eh
Zero-point correction 0.325904 Eh
Thermal correction to Energy 0.343334 Eh
Thermal correction to Enthalpy 0.344278 Eh
Thermal correction to Gibbs Free Energy 0.280737 Eh
Sum of electronic and zero-point Energies -771.733588 Eh
Sum of electronic and thermal Energies -771.716158 Eh
Sum of electronic and thermal Enthalpies -771.715214 Eh
Sum of electronic and thermal Free Energies -771.778755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5092 1.0136 1.7283 2.0673

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9456 -108.9480 -107.6368 1.0414 -1.4029 -1.2013

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