GENERAL INFO

Title: 000003515
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1887
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18
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: -581.555265805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9632 -0.6484 0.0052 1.1611

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1445 -80.7533 -96.1035 -1.1747 0.0077 -0.0506

JOB |

Energies

Energy Value Units
SCF Done: -581.555273889 Eh
Zero-point correction 0.280359 Eh
Thermal correction to Energy 0.294169 Eh
Thermal correction to Enthalpy 0.295114 Eh
Thermal correction to Gibbs Free Energy 0.239900 Eh
Sum of electronic and zero-point Energies -581.274915 Eh
Sum of electronic and thermal Energies -581.261105 Eh
Sum of electronic and thermal Enthalpies -581.260160 Eh
Sum of electronic and thermal Free Energies -581.315374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8911 -0.7446 -0.0032 1.1612

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0482 -81.0051 -96.1045 1.4602 0.0110 0.0136

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