GENERAL INFO

Title: 000018818
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13274
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -390.059787888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9722 -0.0338 -0.3202 1.0242

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0095 -62.3435 -61.8418 1.7333 1.3550 2.0149

JOB |

Energies

Energy Value Units
SCF Done: -390.059804690 Eh
Zero-point correction 0.230756 Eh
Thermal correction to Energy 0.241361 Eh
Thermal correction to Enthalpy 0.242305 Eh
Thermal correction to Gibbs Free Energy 0.195378 Eh
Sum of electronic and zero-point Energies -389.829049 Eh
Sum of electronic and thermal Energies -389.818444 Eh
Sum of electronic and thermal Enthalpies -389.817499 Eh
Sum of electronic and thermal Free Energies -389.864427 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9642 -0.3124 -0.1451 1.0239

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0167 -62.8876 -61.4601 -0.9685 -2.2118 1.8086

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