GENERAL INFO

Title: 000219504
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128845
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H30O2
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: -739.057951514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2265 -0.7428 -1.5593 1.7419

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8090 -100.4601 -115.9301 -1.2991 0.9550 -2.1576

JOB |

Energies

Energy Value Units
SCF Done: -739.057889305 Eh
Zero-point correction 0.420292 Eh
Thermal correction to Energy 0.441763 Eh
Thermal correction to Enthalpy 0.442707 Eh
Thermal correction to Gibbs Free Energy 0.370172 Eh
Sum of electronic and zero-point Energies -738.637597 Eh
Sum of electronic and thermal Energies -738.616127 Eh
Sum of electronic and thermal Enthalpies -738.615182 Eh
Sum of electronic and thermal Free Energies -738.687717 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3392 0.5395 1.6210 1.7418

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0518 -101.0074 -116.1879 2.5127 -0.9918 -0.5770

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