GENERAL INFO

Title: 000025445
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17535
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: -391.294403707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0992 0.0936 0.0018 0.1364

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0064 -62.8068 -64.9160 -0.0053 0.2209 -0.1973

JOB |

Energies

Energy Value Units
SCF Done: -391.294420992 Eh
Zero-point correction 0.254014 Eh
Thermal correction to Energy 0.265578 Eh
Thermal correction to Enthalpy 0.266523 Eh
Thermal correction to Gibbs Free Energy 0.217278 Eh
Sum of electronic and zero-point Energies -391.040407 Eh
Sum of electronic and thermal Energies -391.028843 Eh
Sum of electronic and thermal Enthalpies -391.027898 Eh
Sum of electronic and thermal Free Energies -391.077143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0995 0.0920 -0.0147 0.1363

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9968 -62.7886 -64.9331 0.0387 0.2102 -0.0854

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