GENERAL INFO

Title: 000144123
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77448
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -352.047035886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1395 0.0000 0.0709 0.1565

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1725 -55.9369 -58.5391 -0.0001 -0.0635 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -352.047035256 Eh
Zero-point correction 0.223519 Eh
Thermal correction to Energy 0.234342 Eh
Thermal correction to Enthalpy 0.235286 Eh
Thermal correction to Gibbs Free Energy 0.188384 Eh
Sum of electronic and zero-point Energies -351.823517 Eh
Sum of electronic and thermal Energies -351.812693 Eh
Sum of electronic and thermal Enthalpies -351.811749 Eh
Sum of electronic and thermal Free Energies -351.858651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1394 0.0000 -0.0712 0.1565

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1659 -55.9369 -58.5367 0.0000 0.0570 0.0000

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