GENERAL INFO

Title: 000140158
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73913
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -543.469081377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8745 0.0522 0.0124 0.8761

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2923 -83.9119 -84.3367 3.6061 3.0120 -4.6310

JOB |

Energies

Energy Value Units
SCF Done: -543.469030353 Eh
Zero-point correction 0.275064 Eh
Thermal correction to Energy 0.289509 Eh
Thermal correction to Enthalpy 0.290453 Eh
Thermal correction to Gibbs Free Energy 0.230955 Eh
Sum of electronic and zero-point Energies -543.193967 Eh
Sum of electronic and thermal Energies -543.179522 Eh
Sum of electronic and thermal Enthalpies -543.178578 Eh
Sum of electronic and thermal Free Energies -543.238075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8742 -0.0521 -0.0272 0.8762

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9557 -82.4331 -85.7413 -3.1311 -3.6409 -4.2896

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