GENERAL INFO

Title: 000093907
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64835
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 26 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: -736.620651654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2344 0.2411 0.2111 2.2573

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7306 -103.5184 -99.7230 -5.4235 -0.6538 -2.2232

JOB |

Energies

Energy Value Units
SCF Done: -736.620642363 Eh
Zero-point correction 0.375580 Eh
Thermal correction to Energy 0.396303 Eh
Thermal correction to Enthalpy 0.397248 Eh
Thermal correction to Gibbs Free Energy 0.321912 Eh
Sum of electronic and zero-point Energies -736.245063 Eh
Sum of electronic and thermal Energies -736.224339 Eh
Sum of electronic and thermal Enthalpies -736.223395 Eh
Sum of electronic and thermal Free Energies -736.298731 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2031 -0.0052 0.4904 2.2570

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8230 -103.8024 -100.1897 -5.5420 0.8010 2.1882

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