GENERAL INFO

Title: 000016384
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10709
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: -312.762718531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4462 -0.3641 -0.0117 0.5760

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.5332 -49.6774 -53.2687 0.3927 2.0630 -1.7284

JOB |

Energies

Energy Value Units
SCF Done: -312.762721819 Eh
Zero-point correction 0.195352 Eh
Thermal correction to Energy 0.205584 Eh
Thermal correction to Enthalpy 0.206528 Eh
Thermal correction to Gibbs Free Energy 0.159606 Eh
Sum of electronic and zero-point Energies -312.567370 Eh
Sum of electronic and thermal Energies -312.557138 Eh
Sum of electronic and thermal Enthalpies -312.556194 Eh
Sum of electronic and thermal Free Energies -312.603116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4690 -0.3239 0.0852 0.5763

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6377 -49.2009 -53.6436 -0.0169 2.1426 1.1757

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