GENERAL INFO

Title: 000043551
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29188
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: -619.651946740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8874 -0.1979 0.1318 0.9186

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7170 -96.6295 -92.5115 0.2697 0.2547 -6.6709

JOB |

Energies

Energy Value Units
SCF Done: -619.651869228 Eh
Zero-point correction 0.289021 Eh
Thermal correction to Energy 0.304143 Eh
Thermal correction to Enthalpy 0.305087 Eh
Thermal correction to Gibbs Free Energy 0.246131 Eh
Sum of electronic and zero-point Energies -619.362848 Eh
Sum of electronic and thermal Energies -619.347726 Eh
Sum of electronic and thermal Enthalpies -619.346782 Eh
Sum of electronic and thermal Free Energies -619.405739 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8904 0.2272 0.0108 0.9190

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0103 -90.1145 -99.0460 0.1728 -0.2545 5.3664

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