GENERAL INFO

Title: 000140092
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73970
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: -312.742322387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1191 0.2145 -0.2187 0.3286

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.7708 -50.4130 -51.1936 -1.9609 -0.8106 0.8005

JOB |

Energies

Energy Value Units
SCF Done: -312.742332574 Eh
Zero-point correction 0.194224 Eh
Thermal correction to Energy 0.204968 Eh
Thermal correction to Enthalpy 0.205912 Eh
Thermal correction to Gibbs Free Energy 0.157096 Eh
Sum of electronic and zero-point Energies -312.548109 Eh
Sum of electronic and thermal Energies -312.537365 Eh
Sum of electronic and thermal Enthalpies -312.536420 Eh
Sum of electronic and thermal Free Energies -312.585237 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1000 0.3020 -0.0819 0.3285

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.6981 -51.7545 -50.0213 0.0686 -2.0765 0.2512

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