GENERAL INFO

Title: 000019951
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15193
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: -274.721680424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.4299 0.0673 0.4351

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.5481 -45.6304 -44.2938 -0.0002 0.0001 -0.1971

JOB |

Energies

Energy Value Units
SCF Done: -274.721686587 Eh
Zero-point correction 0.189980 Eh
Thermal correction to Energy 0.199347 Eh
Thermal correction to Enthalpy 0.200291 Eh
Thermal correction to Gibbs Free Energy 0.156076 Eh
Sum of electronic and zero-point Energies -274.531707 Eh
Sum of electronic and thermal Energies -274.522339 Eh
Sum of electronic and thermal Enthalpies -274.521395 Eh
Sum of electronic and thermal Free Energies -274.565610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.4276 0.0808 0.4351

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.5481 -45.6425 -44.3071 0.0001 -0.0002 0.2400

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