GENERAL INFO

Title: 000137854
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70677
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 28
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: -587.571953167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0043 -0.0080 0.0931 0.0935

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2048 -97.4851 -95.5757 -0.0115 -0.0345 0.3941

JOB |

Energies

Energy Value Units
SCF Done: -587.571952025 Eh
Zero-point correction 0.398630 Eh
Thermal correction to Energy 0.414513 Eh
Thermal correction to Enthalpy 0.415457 Eh
Thermal correction to Gibbs Free Energy 0.354262 Eh
Sum of electronic and zero-point Energies -587.173322 Eh
Sum of electronic and thermal Energies -587.157439 Eh
Sum of electronic and thermal Enthalpies -587.156495 Eh
Sum of electronic and thermal Free Energies -587.217690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0042 0.0079 -0.0931 0.0935

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2047 -97.4846 -95.5759 0.0114 0.0374 0.3971

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