GENERAL INFO

Title: 000242270
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146157
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H26
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: -700.543939684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 0.8259 0.0002 0.8259

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3219 -108.2939 -114.3465 0.0016 -0.9746 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -700.543696979 Eh
Zero-point correction 0.394264 Eh
Thermal correction to Energy 0.410113 Eh
Thermal correction to Enthalpy 0.411057 Eh
Thermal correction to Gibbs Free Energy 0.350121 Eh
Sum of electronic and zero-point Energies -700.149433 Eh
Sum of electronic and thermal Energies -700.133584 Eh
Sum of electronic and thermal Enthalpies -700.132640 Eh
Sum of electronic and thermal Free Energies -700.193576 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.8258 0.0002 0.8258

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2198 -108.5005 -114.4534 -0.0002 0.0006 0.0005

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