GENERAL INFO

Title: 000140649
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72538
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: -351.990546874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0716 -0.1249 -0.0625 0.1570

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9007 -55.9323 -57.6154 4.0821 0.7330 0.7798

JOB |

Energies

Energy Value Units
SCF Done: -351.990547653 Eh
Zero-point correction 0.223278 Eh
Thermal correction to Energy 0.235423 Eh
Thermal correction to Enthalpy 0.236367 Eh
Thermal correction to Gibbs Free Energy 0.182583 Eh
Sum of electronic and zero-point Energies -351.767270 Eh
Sum of electronic and thermal Energies -351.755125 Eh
Sum of electronic and thermal Enthalpies -351.754181 Eh
Sum of electronic and thermal Free Energies -351.807965 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0684 0.1268 0.0624 0.1570

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6894 -56.1989 -57.5997 -4.0250 -0.8112 0.7875

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