GENERAL INFO

Title: 000023866
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17933
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: -274.720980425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3464 -0.2545 -0.1290 0.4488

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.7202 -47.2838 -44.7241 1.1584 0.2750 -0.1577

JOB |

Energies

Energy Value Units
SCF Done: -274.720986672 Eh
Zero-point correction 0.189449 Eh
Thermal correction to Energy 0.198882 Eh
Thermal correction to Enthalpy 0.199826 Eh
Thermal correction to Gibbs Free Energy 0.155670 Eh
Sum of electronic and zero-point Energies -274.531538 Eh
Sum of electronic and thermal Energies -274.522105 Eh
Sum of electronic and thermal Enthalpies -274.521161 Eh
Sum of electronic and thermal Free Energies -274.565317 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3379 0.2659 -0.1282 0.4487

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.8353 -47.2169 -44.7220 1.1539 -0.2710 0.1426

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