GENERAL INFO

Title: 000103743
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83510
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: -621.054993986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5563 1.8003 2.4528 3.0930

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9992 -93.9990 -94.9128 -6.7248 -9.1517 -3.6136

JOB |

Energies

Energy Value Units
SCF Done: -621.054971913 Eh
Zero-point correction 0.326208 Eh
Thermal correction to Energy 0.341750 Eh
Thermal correction to Enthalpy 0.342694 Eh
Thermal correction to Gibbs Free Energy 0.284038 Eh
Sum of electronic and zero-point Energies -620.728764 Eh
Sum of electronic and thermal Energies -620.713222 Eh
Sum of electronic and thermal Enthalpies -620.712278 Eh
Sum of electronic and thermal Free Energies -620.770934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4907 1.7619 -2.4943 3.0930

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5063 -93.8651 -95.3817 6.4096 -9.1341 3.7123

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