GENERAL INFO

Title: 000085151
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54458
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 22
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: -393.695891015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0191 -0.0685 -0.0150 0.0727

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6203 -67.6553 -67.1238 0.3740 0.3508 0.0030

JOB |

Energies

Energy Value Units
SCF Done: -393.695868730 Eh
Zero-point correction 0.296120 Eh
Thermal correction to Energy 0.310246 Eh
Thermal correction to Enthalpy 0.311190 Eh
Thermal correction to Gibbs Free Energy 0.255127 Eh
Sum of electronic and zero-point Energies -393.399749 Eh
Sum of electronic and thermal Energies -393.385623 Eh
Sum of electronic and thermal Enthalpies -393.384678 Eh
Sum of electronic and thermal Free Energies -393.440742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0194 -0.0690 -0.0116 0.0726

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6282 -67.6472 -67.1252 0.3820 0.3308 0.0335

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