GENERAL INFO

Title: 000014478
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9297
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: -393.695321985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0541 -0.0142 0.1518 0.1618

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2650 -68.1265 -67.6368 -0.0583 -0.2236 -0.3321

JOB |

Energies

Energy Value Units
SCF Done: -393.695298211 Eh
Zero-point correction 0.295993 Eh
Thermal correction to Energy 0.309912 Eh
Thermal correction to Enthalpy 0.310856 Eh
Thermal correction to Gibbs Free Energy 0.255653 Eh
Sum of electronic and zero-point Energies -393.399305 Eh
Sum of electronic and thermal Energies -393.385387 Eh
Sum of electronic and thermal Enthalpies -393.384442 Eh
Sum of electronic and thermal Free Energies -393.439645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0538 0.0103 -0.1522 0.1618

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2733 -68.1293 -67.6196 0.0939 0.2375 -0.3171

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