GENERAL INFO

Title: 000111440
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88473
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 28 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: -737.842692425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5939 1.3423 -0.4395 2.1297

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3656 -106.4963 -104.1297 -10.2624 4.8877 -0.2685

JOB |

Energies

Energy Value Units
SCF Done: -737.842657514 Eh
Zero-point correction 0.398367 Eh
Thermal correction to Energy 0.420339 Eh
Thermal correction to Enthalpy 0.421283 Eh
Thermal correction to Gibbs Free Energy 0.344374 Eh
Sum of electronic and zero-point Energies -737.444290 Eh
Sum of electronic and thermal Energies -737.422319 Eh
Sum of electronic and thermal Enthalpies -737.421375 Eh
Sum of electronic and thermal Free Energies -737.498284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5048 1.4449 0.4294 2.1299

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0164 -107.9751 -103.9694 10.6582 4.8157 0.0788

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