GENERAL INFO

Title: 000015342
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12513
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14
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: -312.752905471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3518 0.3123 -0.0207 0.4709

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8330 -52.8880 -48.1161 0.6018 0.5157 -0.7423

JOB |

Energies

Energy Value Units
SCF Done: -312.752897250 Eh
Zero-point correction 0.194165 Eh
Thermal correction to Energy 0.204689 Eh
Thermal correction to Enthalpy 0.205633 Eh
Thermal correction to Gibbs Free Energy 0.157641 Eh
Sum of electronic and zero-point Energies -312.558732 Eh
Sum of electronic and thermal Energies -312.548209 Eh
Sum of electronic and thermal Enthalpies -312.547264 Eh
Sum of electronic and thermal Free Energies -312.595256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3341 -0.3320 0.0189 0.4714

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9293 -52.8066 -48.1309 -0.6930 -0.5784 -0.7409

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