GENERAL INFO

Title: 000018852
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13238
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -274.721249276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3353 0.3252 -0.0819 0.4742

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.8940 -46.9358 -44.7991 1.2696 -0.2817 0.3775

JOB |

Energies

Energy Value Units
SCF Done: -274.721168014 Eh
Zero-point correction 0.189259 Eh
Thermal correction to Energy 0.198574 Eh
Thermal correction to Enthalpy 0.199518 Eh
Thermal correction to Gibbs Free Energy 0.156204 Eh
Sum of electronic and zero-point Energies -274.531909 Eh
Sum of electronic and thermal Energies -274.522594 Eh
Sum of electronic and thermal Enthalpies -274.521650 Eh
Sum of electronic and thermal Free Energies -274.564964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3033 0.3591 -0.0620 0.4742

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.1630 -46.7497 -44.7575 1.2483 -0.2228 0.2134

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