GENERAL INFO

Title: 000092454
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59980
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: -581.605418493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0469 0.0954 0.0183 0.1079

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3106 -83.4705 -96.3454 0.2753 1.3408 0.2649

JOB |

Energies

Energy Value Units
SCF Done: -581.605415856 Eh
Zero-point correction 0.282681 Eh
Thermal correction to Energy 0.297373 Eh
Thermal correction to Enthalpy 0.298317 Eh
Thermal correction to Gibbs Free Energy 0.240346 Eh
Sum of electronic and zero-point Energies -581.322735 Eh
Sum of electronic and thermal Energies -581.308043 Eh
Sum of electronic and thermal Enthalpies -581.307099 Eh
Sum of electronic and thermal Free Energies -581.365070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0456 -0.0943 0.0249 0.1077

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3173 -83.5713 -96.2348 0.2291 -1.4136 -1.1763

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