GENERAL INFO

Title: 000027938
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18201
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20
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: -392.508496042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0183 -0.0665 0.0394 0.0794

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8499 -66.5597 -64.8886 0.3464 -0.4309 0.1170

JOB |

Energies

Energy Value Units
SCF Done: -392.508496125 Eh
Zero-point correction 0.277114 Eh
Thermal correction to Energy 0.288805 Eh
Thermal correction to Enthalpy 0.289749 Eh
Thermal correction to Gibbs Free Energy 0.240135 Eh
Sum of electronic and zero-point Energies -392.231383 Eh
Sum of electronic and thermal Energies -392.219691 Eh
Sum of electronic and thermal Enthalpies -392.218747 Eh
Sum of electronic and thermal Free Energies -392.268361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0190 0.0664 0.0391 0.0794

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8629 -66.5532 -64.8799 0.3471 0.4123 -0.1091

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