GENERAL INFO

Title: 000222406
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129933
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H28O2
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: -737.869183170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3607 -1.3100 0.7579 1.5558

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7814 -110.1518 -106.7998 0.1131 -2.5305 2.8686

JOB |

Energies

Energy Value Units
SCF Done: -737.869020299 Eh
Zero-point correction 0.403353 Eh
Thermal correction to Energy 0.422628 Eh
Thermal correction to Enthalpy 0.423573 Eh
Thermal correction to Gibbs Free Energy 0.352299 Eh
Sum of electronic and zero-point Energies -737.465668 Eh
Sum of electronic and thermal Energies -737.446392 Eh
Sum of electronic and thermal Enthalpies -737.445448 Eh
Sum of electronic and thermal Free Energies -737.516721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3546 -1.2568 0.8459 1.5559

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8568 -109.8476 -107.3371 -2.1775 -1.0594 3.1774

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