GENERAL INFO

Title: 000138578
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71987
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: -352.042264629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0362 -0.0062 0.1142 0.1200

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9812 -56.6445 -58.0227 0.0272 -1.0007 0.0421

JOB |

Energies

Energy Value Units
SCF Done: -352.042273342 Eh
Zero-point correction 0.226293 Eh
Thermal correction to Energy 0.236484 Eh
Thermal correction to Enthalpy 0.237428 Eh
Thermal correction to Gibbs Free Energy 0.190618 Eh
Sum of electronic and zero-point Energies -351.815981 Eh
Sum of electronic and thermal Energies -351.805790 Eh
Sum of electronic and thermal Enthalpies -351.804845 Eh
Sum of electronic and thermal Free Energies -351.851656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0348 -0.0014 -0.1150 0.1201

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9570 -56.6435 -58.0499 0.0099 -0.9760 0.0172

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