GENERAL INFO

Title: 000139495
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74372
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16
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: -580.397399946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1927 -0.1745 -0.0172 0.2605

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6173 -83.7704 -87.4939 3.9356 0.3367 0.3140

JOB |

Energies

Energy Value Units
SCF Done: -580.397407088 Eh
Zero-point correction 0.259926 Eh
Thermal correction to Energy 0.273190 Eh
Thermal correction to Enthalpy 0.274134 Eh
Thermal correction to Gibbs Free Energy 0.218629 Eh
Sum of electronic and zero-point Energies -580.137481 Eh
Sum of electronic and thermal Energies -580.124217 Eh
Sum of electronic and thermal Enthalpies -580.123273 Eh
Sum of electronic and thermal Free Energies -580.178778 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1667 -0.2003 -0.0070 0.2606

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4693 -84.8770 -87.5191 4.0434 -0.0533 -0.0903

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