GENERAL INFO

Title: 000102972
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83923
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: -621.063864036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1974 0.3073 -1.5801 1.6217

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6683 -92.0760 -88.3022 -4.0948 -6.2134 5.4697

JOB |

Energies

Energy Value Units
SCF Done: -621.063862802 Eh
Zero-point correction 0.324192 Eh
Thermal correction to Energy 0.341367 Eh
Thermal correction to Enthalpy 0.342312 Eh
Thermal correction to Gibbs Free Energy 0.277368 Eh
Sum of electronic and zero-point Energies -620.739671 Eh
Sum of electronic and thermal Energies -620.722495 Eh
Sum of electronic and thermal Enthalpies -620.721551 Eh
Sum of electronic and thermal Free Energies -620.786495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2029 0.3185 1.5771 1.6217

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7463 -92.1756 -88.1558 3.9964 -6.3776 -5.4924

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