GENERAL INFO

Title: 000075716
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47892
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 O 2
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: -735.456868649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5885 2.6315 1.7656 3.2231

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3924 -103.4527 -107.5494 11.3908 2.9174 1.3578

JOB |

Energies

Energy Value Units
SCF Done: -735.456895483 Eh
Zero-point correction 0.354006 Eh
Thermal correction to Energy 0.373739 Eh
Thermal correction to Enthalpy 0.374683 Eh
Thermal correction to Gibbs Free Energy 0.307986 Eh
Sum of electronic and zero-point Energies -735.102890 Eh
Sum of electronic and thermal Energies -735.083157 Eh
Sum of electronic and thermal Enthalpies -735.082212 Eh
Sum of electronic and thermal Free Energies -735.148910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7526 2.9092 1.1663 3.2234

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4072 -104.2442 -107.9507 11.5318 0.0840 -0.1321

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