GENERAL INFO

Title: 000050542
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32800
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: -274.731488736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2738 0.2578 0.0027 0.3760

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.2682 -44.7242 -47.5944 0.1801 0.0031 0.0257

JOB |

Energies

Energy Value Units
SCF Done: -274.731487898 Eh
Zero-point correction 0.189055 Eh
Thermal correction to Energy 0.198836 Eh
Thermal correction to Enthalpy 0.199780 Eh
Thermal correction to Gibbs Free Energy 0.154504 Eh
Sum of electronic and zero-point Energies -274.542433 Eh
Sum of electronic and thermal Energies -274.532652 Eh
Sum of electronic and thermal Enthalpies -274.531708 Eh
Sum of electronic and thermal Free Energies -274.576984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2741 0.2574 -0.0021 0.3760

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.2546 -44.7294 -47.5944 0.1832 -0.0010 -0.0273

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