GENERAL INFO

Title: 000106821
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86329
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 O 1
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: -621.037485167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1288 -0.5040 -0.3637 4.1753

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0077 -89.9456 -88.2259 0.4188 1.3840 -0.9509

JOB |

Energies

Energy Value Units
SCF Done: -621.037384049 Eh
Zero-point correction 0.321998 Eh
Thermal correction to Energy 0.339749 Eh
Thermal correction to Enthalpy 0.340693 Eh
Thermal correction to Gibbs Free Energy 0.275686 Eh
Sum of electronic and zero-point Energies -620.715386 Eh
Sum of electronic and thermal Energies -620.697635 Eh
Sum of electronic and thermal Enthalpies -620.696691 Eh
Sum of electronic and thermal Free Energies -620.761698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1408 0.3512 -0.4072 4.1756

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2598 -89.5712 -88.5417 -0.4533 -1.1618 1.1305

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