GENERAL INFO

Title: 000227640
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143025
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H20O
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: -696.011169877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1985 2.0271 0.1464 4.6645

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6869 -93.8850 -102.4040 7.4568 0.3351 0.2602

JOB |

Energies

Energy Value Units
SCF Done: -696.011157250 Eh
Zero-point correction 0.315958 Eh
Thermal correction to Energy 0.331357 Eh
Thermal correction to Enthalpy 0.332301 Eh
Thermal correction to Gibbs Free Energy 0.274305 Eh
Sum of electronic and zero-point Energies -695.695199 Eh
Sum of electronic and thermal Energies -695.679800 Eh
Sum of electronic and thermal Enthalpies -695.678856 Eh
Sum of electronic and thermal Free Energies -695.736853 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1777 -2.0718 -0.1173 4.6646

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1458 -94.0234 -102.3929 -7.8109 -0.2248 0.3931

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