GENERAL INFO

Title: 000123154
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91542
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -544.755783980 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3276 -85.3442 -85.3381 0.0026 0.0043 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -544.755601860 Eh
Zero-point correction 0.309516 Eh
Thermal correction to Energy 0.318660 Eh
Thermal correction to Enthalpy 0.319604 Eh
Thermal correction to Gibbs Free Energy 0.276319 Eh
Sum of electronic and zero-point Energies -544.446086 Eh
Sum of electronic and thermal Energies -544.436942 Eh
Sum of electronic and thermal Enthalpies -544.435998 Eh
Sum of electronic and thermal Free Energies -544.479283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3303 -85.3391 -85.3450 0.0036 0.0044 0.0002

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