GENERAL INFO

Title: 000288862
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183797
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H20
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: -696.952055999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0623 -0.7221 0.0961 0.7311

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1924 -99.7573 -110.7745 -2.2478 0.5981 1.3830

JOB |

Energies

Energy Value Units
SCF Done: -696.952097018 Eh
Zero-point correction 0.323426 Eh
Thermal correction to Energy 0.339067 Eh
Thermal correction to Enthalpy 0.340011 Eh
Thermal correction to Gibbs Free Energy 0.280539 Eh
Sum of electronic and zero-point Energies -696.628671 Eh
Sum of electronic and thermal Energies -696.613030 Eh
Sum of electronic and thermal Enthalpies -696.612086 Eh
Sum of electronic and thermal Free Energies -696.671558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0319 -0.7017 0.2034 0.7312

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0097 -99.8235 -110.9751 -1.9969 0.7102 -0.2098

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