GENERAL INFO

Title: 000122557
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90491
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: -621.013879991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3605 0.7769 -2.7130 2.8450

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4511 -91.3256 -98.4058 1.5134 -12.1958 4.5058

JOB |

Energies

Energy Value Units
SCF Done: -621.013835702 Eh
Zero-point correction 0.321377 Eh
Thermal correction to Energy 0.338984 Eh
Thermal correction to Enthalpy 0.339928 Eh
Thermal correction to Gibbs Free Energy 0.274074 Eh
Sum of electronic and zero-point Energies -620.692459 Eh
Sum of electronic and thermal Energies -620.674852 Eh
Sum of electronic and thermal Enthalpies -620.673908 Eh
Sum of electronic and thermal Free Energies -620.739761 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3768 0.5808 2.7600 2.8455

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5721 -90.7423 -98.8455 -0.6890 -12.3351 -3.9384

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