GENERAL INFO

Title: 000107384
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85068
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -619.639998118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2882 0.3611 0.0490 0.4646

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1786 -88.5191 -93.8680 1.3422 6.4606 0.4399

JOB |

Energies

Energy Value Units
SCF Done: -619.639937039 Eh
Zero-point correction 0.289640 Eh
Thermal correction to Energy 0.304328 Eh
Thermal correction to Enthalpy 0.305272 Eh
Thermal correction to Gibbs Free Energy 0.245945 Eh
Sum of electronic and zero-point Energies -619.350297 Eh
Sum of electronic and thermal Energies -619.335610 Eh
Sum of electronic and thermal Enthalpies -619.334665 Eh
Sum of electronic and thermal Free Energies -619.393992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3222 0.3343 0.0243 0.4649

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9162 -88.3175 -93.4139 0.8329 6.2439 0.8792

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