GENERAL INFO

Title: 000077058
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48295
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: -274.720307963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6235 0.1484 -0.1557 0.6595

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.7144 -45.5281 -47.0684 0.0084 -0.3290 -1.3553

JOB |

Energies

Energy Value Units
SCF Done: -274.720306842 Eh
Zero-point correction 0.190022 Eh
Thermal correction to Energy 0.199350 Eh
Thermal correction to Enthalpy 0.200294 Eh
Thermal correction to Gibbs Free Energy 0.155677 Eh
Sum of electronic and zero-point Energies -274.530285 Eh
Sum of electronic and thermal Energies -274.520957 Eh
Sum of electronic and thermal Enthalpies -274.520013 Eh
Sum of electronic and thermal Free Energies -274.564630 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6234 -0.1485 0.1563 0.6596

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.8000 -45.3432 -47.2519 -0.0343 0.2939 -1.2459

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