GENERAL INFO

Title: 000077509
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48012
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24
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: -699.355998626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0002 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4367 -103.7917 -115.8389 0.4556 -0.0009 0.0016

JOB |

Energies

Energy Value Units
SCF Done: -699.355985164 Eh
Zero-point correction 0.365590 Eh
Thermal correction to Energy 0.383969 Eh
Thermal correction to Enthalpy 0.384914 Eh
Thermal correction to Gibbs Free Energy 0.320742 Eh
Sum of electronic and zero-point Energies -698.990395 Eh
Sum of electronic and thermal Energies -698.972016 Eh
Sum of electronic and thermal Enthalpies -698.971072 Eh
Sum of electronic and thermal Free Energies -699.035243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0002 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4285 -103.8006 -115.8386 -0.4019 0.0009 0.0016

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