GENERAL INFO

Title: 000277956
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177308
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: -619.652511623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1158 -0.0180 0.1441 0.1857

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1032 -93.2692 -92.5506 -2.1391 -3.1768 1.4258

JOB |

Energies

Energy Value Units
SCF Done: -619.652519226 Eh
Zero-point correction 0.287804 Eh
Thermal correction to Energy 0.302496 Eh
Thermal correction to Enthalpy 0.303440 Eh
Thermal correction to Gibbs Free Energy 0.245293 Eh
Sum of electronic and zero-point Energies -619.364715 Eh
Sum of electronic and thermal Energies -619.350023 Eh
Sum of electronic and thermal Enthalpies -619.349079 Eh
Sum of electronic and thermal Free Energies -619.407226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1122 0.0183 -0.1469 0.1857

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0176 -93.2047 -92.7140 2.2245 3.0968 1.4131

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