GENERAL INFO

Title: 000123177
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91527
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 22
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: -507.885826124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -0.0005 -0.1039 0.1039

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1285 -83.1381 -80.9572 0.0053 -0.0047 -0.0069

JOB |

Energies

Energy Value Units
SCF Done: -507.886045628 Eh
Zero-point correction 0.322155 Eh
Thermal correction to Energy 0.333420 Eh
Thermal correction to Enthalpy 0.334364 Eh
Thermal correction to Gibbs Free Energy 0.286232 Eh
Sum of electronic and zero-point Energies -507.563890 Eh
Sum of electronic and thermal Energies -507.552626 Eh
Sum of electronic and thermal Enthalpies -507.551681 Eh
Sum of electronic and thermal Free Energies -507.599814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0004 -0.1039 0.1039

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1242 -83.1367 -80.9563 0.0010 0.0062 0.0048

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