GENERAL INFO

Title: 000016030
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11017
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18
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: -391.241887606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1447 0.2093 0.0150 0.2548

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4201 -65.5087 -63.8912 -0.4945 -0.8524 0.0239

JOB |

Energies

Energy Value Units
SCF Done: -391.241883227 Eh
Zero-point correction 0.251209 Eh
Thermal correction to Energy 0.264662 Eh
Thermal correction to Enthalpy 0.265606 Eh
Thermal correction to Gibbs Free Energy 0.209482 Eh
Sum of electronic and zero-point Energies -390.990674 Eh
Sum of electronic and thermal Energies -390.977222 Eh
Sum of electronic and thermal Enthalpies -390.976278 Eh
Sum of electronic and thermal Free Energies -391.032401 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1427 0.2106 -0.0155 0.2549

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4374 -65.5517 -63.8915 0.5452 -0.8514 -0.0252

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