GENERAL INFO

Title: 000232898
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135796
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H20
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: -811.134340981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7713 0.1122 0.1092 0.7870

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4154 -112.6988 -128.8298 0.6836 0.7137 1.0487

JOB |

Energies

Energy Value Units
SCF Done: -811.134283899 Eh
Zero-point correction 0.342585 Eh
Thermal correction to Energy 0.360002 Eh
Thermal correction to Enthalpy 0.360947 Eh
Thermal correction to Gibbs Free Energy 0.296858 Eh
Sum of electronic and zero-point Energies -810.791699 Eh
Sum of electronic and thermal Energies -810.774281 Eh
Sum of electronic and thermal Enthalpies -810.773337 Eh
Sum of electronic and thermal Free Energies -810.837426 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7736 -0.1078 0.0974 0.7871

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5982 -112.6939 -128.8691 0.6595 -0.6263 0.6999

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