GENERAL INFO

Title: 000105765
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86629
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 30 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: -663.877480395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2173 1.2090 -0.5500 1.3459

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5346 -103.1101 -102.3433 -3.5049 1.2537 -0.0991

JOB |

Energies

Energy Value Units
SCF Done: -663.877431321 Eh
Zero-point correction 0.423314 Eh
Thermal correction to Energy 0.442003 Eh
Thermal correction to Enthalpy 0.442947 Eh
Thermal correction to Gibbs Free Energy 0.376252 Eh
Sum of electronic and zero-point Energies -663.454117 Eh
Sum of electronic and thermal Energies -663.435429 Eh
Sum of electronic and thermal Enthalpies -663.434485 Eh
Sum of electronic and thermal Free Energies -663.501179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2285 -1.2345 0.4848 1.3458

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5839 -103.1287 -102.3161 3.5522 -1.0593 -0.1866

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