GENERAL INFO

Title: 000042674
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29753
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 24 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: -736.434406347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6019 -3.6910 0.1883 4.5198

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3340 -115.0193 -111.7582 -13.4633 1.1488 -0.3143

JOB |

Energies

Energy Value Units
SCF Done: -736.434375240 Eh
Zero-point correction 0.363916 Eh
Thermal correction to Energy 0.382899 Eh
Thermal correction to Enthalpy 0.383844 Eh
Thermal correction to Gibbs Free Energy 0.318262 Eh
Sum of electronic and zero-point Energies -736.070459 Eh
Sum of electronic and thermal Energies -736.051476 Eh
Sum of electronic and thermal Enthalpies -736.050532 Eh
Sum of electronic and thermal Free Energies -736.116113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4494 -3.7985 0.0159 4.5198

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5654 -116.3021 -111.7361 13.4804 0.7172 0.9763

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