GENERAL INFO

Title: 000292626
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180993
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H30O
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: -663.900938277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1139 2.8324 -0.0784 2.8358

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9485 -108.7167 -100.6278 -14.5237 0.4057 0.2791

JOB |

Energies

Energy Value Units
SCF Done: -663.900942847 Eh
Zero-point correction 0.417393 Eh
Thermal correction to Energy 0.439237 Eh
Thermal correction to Enthalpy 0.440181 Eh
Thermal correction to Gibbs Free Energy 0.362091 Eh
Sum of electronic and zero-point Energies -663.483550 Eh
Sum of electronic and thermal Energies -663.461706 Eh
Sum of electronic and thermal Enthalpies -663.460762 Eh
Sum of electronic and thermal Free Energies -663.538852 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1074 -2.8337 0.0117 2.8358

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8977 -108.8824 -100.6185 14.7262 -0.0549 0.0135

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