GENERAL INFO

Title: 000143615
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77819
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 30
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: -931.245947833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 0.4514 0.0000 0.4514

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4444 -137.8524 -139.9970 -0.0086 4.7521 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -931.245712009 Eh
Zero-point correction 0.474708 Eh
Thermal correction to Energy 0.495401 Eh
Thermal correction to Enthalpy 0.496345 Eh
Thermal correction to Gibbs Free Energy 0.426557 Eh
Sum of electronic and zero-point Energies -930.771004 Eh
Sum of electronic and thermal Energies -930.750311 Eh
Sum of electronic and thermal Enthalpies -930.749367 Eh
Sum of electronic and thermal Free Energies -930.819155 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 -0.4513 0.0000 0.4513

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.7581 -137.9557 -139.6879 -0.0106 -4.4216 0.0001

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