GENERAL INFO

Title: 000239239
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154107
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H20
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: -582.768322595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9741 0.0398 0.1379 0.9846

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0544 -86.6298 -94.5910 0.1003 -2.8852 2.3343

JOB |

Energies

Energy Value Units
SCF Done: -582.768307273 Eh
Zero-point correction 0.305213 Eh
Thermal correction to Energy 0.320302 Eh
Thermal correction to Enthalpy 0.321246 Eh
Thermal correction to Gibbs Free Energy 0.261296 Eh
Sum of electronic and zero-point Energies -582.463094 Eh
Sum of electronic and thermal Energies -582.448005 Eh
Sum of electronic and thermal Enthalpies -582.447061 Eh
Sum of electronic and thermal Free Energies -582.507011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9746 -0.0324 0.1368 0.9847

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6219 -86.7214 -94.5079 0.1550 2.8526 -2.4696

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