GENERAL INFO

Title: 000245511
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152414
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H24
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: -775.441131560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0585 -0.1978 -0.0624 0.2155

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5353 -114.1715 -118.0051 0.2260 4.7103 0.2038

JOB |

Energies

Energy Value Units
SCF Done: -775.441107029 Eh
Zero-point correction 0.375482 Eh
Thermal correction to Energy 0.396716 Eh
Thermal correction to Enthalpy 0.397660 Eh
Thermal correction to Gibbs Free Energy 0.321889 Eh
Sum of electronic and zero-point Energies -775.065625 Eh
Sum of electronic and thermal Energies -775.044391 Eh
Sum of electronic and thermal Enthalpies -775.043447 Eh
Sum of electronic and thermal Free Energies -775.119218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0513 -0.1985 -0.0684 0.2161

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6166 -114.1571 -118.9226 0.2389 3.8065 0.1794

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