GENERAL INFO

Title: 000174280
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105623
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -660.259484912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4790 1.0780 1.6235 2.0068

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1372 -102.4159 -95.5627 -1.4113 4.3206 -4.5130

JOB |

Energies

Energy Value Units
SCF Done: -660.259413962 Eh
Zero-point correction 0.354034 Eh
Thermal correction to Energy 0.370418 Eh
Thermal correction to Enthalpy 0.371363 Eh
Thermal correction to Gibbs Free Energy 0.312004 Eh
Sum of electronic and zero-point Energies -659.905380 Eh
Sum of electronic and thermal Energies -659.888996 Eh
Sum of electronic and thermal Enthalpies -659.888051 Eh
Sum of electronic and thermal Free Energies -659.947410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5495 1.0316 -1.6307 2.0063

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2469 -102.1189 -95.7226 1.7863 4.0948 4.8184

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