GENERAL INFO

Title: 000143181
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75811
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: -619.644205286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3237 -0.3434 -0.0410 0.4737

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8974 -96.2860 -92.8487 2.7639 -0.7748 3.8311

JOB |

Energies

Energy Value Units
SCF Done: -619.644206444 Eh
Zero-point correction 0.289419 Eh
Thermal correction to Energy 0.304394 Eh
Thermal correction to Enthalpy 0.305338 Eh
Thermal correction to Gibbs Free Energy 0.245528 Eh
Sum of electronic and zero-point Energies -619.354787 Eh
Sum of electronic and thermal Energies -619.339812 Eh
Sum of electronic and thermal Enthalpies -619.338868 Eh
Sum of electronic and thermal Free Energies -619.398679 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2319 0.4127 0.0067 0.4734

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0958 -96.4510 -93.6159 -0.6326 0.0102 4.2327

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