GENERAL INFO

Title: 000008900
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8423
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 16
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: -275.945618046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -0.0615 -0.0003 0.0615

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9446 -47.9162 -46.5141 -0.0007 0.0035 -0.0124

JOB |

Energies

Energy Value Units
SCF Done: -275.945618655 Eh
Zero-point correction 0.213562 Eh
Thermal correction to Energy 0.223525 Eh
Thermal correction to Enthalpy 0.224469 Eh
Thermal correction to Gibbs Free Energy 0.178448 Eh
Sum of electronic and zero-point Energies -275.732056 Eh
Sum of electronic and thermal Energies -275.722094 Eh
Sum of electronic and thermal Enthalpies -275.721149 Eh
Sum of electronic and thermal Free Energies -275.767171 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0615 0.0002 0.0615

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9446 -47.9148 -46.5140 0.0000 -0.0016 -0.0001

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