GENERAL INFO

Title: 000086735
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58387
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 32
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: -589.950854394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0105 -0.0041 0.1588 0.1592

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9544 -99.3800 -100.0500 -0.0614 -0.4392 -1.1203

JOB |

Energies

Energy Value Units
SCF Done: -589.950839907 Eh
Zero-point correction 0.436180 Eh
Thermal correction to Energy 0.457234 Eh
Thermal correction to Enthalpy 0.458178 Eh
Thermal correction to Gibbs Free Energy 0.382469 Eh
Sum of electronic and zero-point Energies -589.514660 Eh
Sum of electronic and thermal Energies -589.493606 Eh
Sum of electronic and thermal Enthalpies -589.492662 Eh
Sum of electronic and thermal Free Energies -589.568370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0105 -0.0068 -0.1586 0.1591

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9549 -99.3408 -100.0853 0.0548 -0.4407 1.1094

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