GENERAL INFO

Title: 000138808
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71786
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: -544.742256204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3361 0.0426 -0.0351 0.3406

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5162 -80.9555 -88.6872 0.6676 0.0403 0.0030

JOB |

Energies

Energy Value Units
SCF Done: -544.742260524 Eh
Zero-point correction 0.298030 Eh
Thermal correction to Energy 0.313023 Eh
Thermal correction to Enthalpy 0.313967 Eh
Thermal correction to Gibbs Free Energy 0.257674 Eh
Sum of electronic and zero-point Energies -544.444231 Eh
Sum of electronic and thermal Energies -544.429237 Eh
Sum of electronic and thermal Enthalpies -544.428293 Eh
Sum of electronic and thermal Free Energies -544.484586 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3358 -0.0440 0.0364 0.3406

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5425 -80.9643 -88.6866 -0.6894 -0.0700 0.0467

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