GENERAL INFO

Title: 000287165
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185050
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18
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: -619.644200146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1936 0.2718 -0.1098 0.3513

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3888 -91.0879 -97.3624 1.2023 3.0240 -6.4007

JOB |

Energies

Energy Value Units
SCF Done: -619.644196760 Eh
Zero-point correction 0.289171 Eh
Thermal correction to Energy 0.304081 Eh
Thermal correction to Enthalpy 0.305025 Eh
Thermal correction to Gibbs Free Energy 0.245659 Eh
Sum of electronic and zero-point Energies -619.355026 Eh
Sum of electronic and thermal Energies -619.340116 Eh
Sum of electronic and thermal Enthalpies -619.339172 Eh
Sum of electronic and thermal Free Energies -619.398537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1873 0.2947 0.0372 0.3512

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3056 -88.2482 -100.2759 -0.2496 3.1794 3.8572

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