GENERAL INFO

Title: 000140669
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72524
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16
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: -580.393231456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2187 -0.3779 0.0364 0.4381

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6470 -89.6493 -86.7654 -0.5887 -0.1072 3.8000

JOB |

Energies

Energy Value Units
SCF Done: -580.393221670 Eh
Zero-point correction 0.261538 Eh
Thermal correction to Energy 0.275076 Eh
Thermal correction to Enthalpy 0.276021 Eh
Thermal correction to Gibbs Free Energy 0.220292 Eh
Sum of electronic and zero-point Energies -580.131683 Eh
Sum of electronic and thermal Energies -580.118145 Eh
Sum of electronic and thermal Enthalpies -580.117201 Eh
Sum of electronic and thermal Free Energies -580.172930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1898 0.3820 -0.1028 0.4387

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6002 -88.3731 -88.1847 0.0206 0.3140 4.0790

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