GENERAL INFO

Title: 000031643
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20049
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: -351.991131478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1361 -0.0717 0.0619 0.1658

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.1013 -58.2741 -57.8456 0.5190 -0.1339 -0.2242

JOB |

Energies

Energy Value Units
SCF Done: -351.991146937 Eh
Zero-point correction 0.222010 Eh
Thermal correction to Energy 0.233402 Eh
Thermal correction to Enthalpy 0.234346 Eh
Thermal correction to Gibbs Free Energy 0.185531 Eh
Sum of electronic and zero-point Energies -351.769137 Eh
Sum of electronic and thermal Energies -351.757745 Eh
Sum of electronic and thermal Enthalpies -351.756801 Eh
Sum of electronic and thermal Free Energies -351.805616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1384 0.0662 -0.0629 0.1658

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.1278 -58.2632 -57.8290 -0.7011 0.2000 -0.2180

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