GENERAL INFO

Title: 000150426
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99960
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -618.473528451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9445 -0.4575 0.0170 1.0496

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4558 -84.8227 -100.1762 1.2251 0.1945 1.8569

JOB |

Energies

Energy Value Units
SCF Done: -618.473512866 Eh
Zero-point correction 0.266810 Eh
Thermal correction to Energy 0.280888 Eh
Thermal correction to Enthalpy 0.281832 Eh
Thermal correction to Gibbs Free Energy 0.226739 Eh
Sum of electronic and zero-point Energies -618.206703 Eh
Sum of electronic and thermal Energies -618.192625 Eh
Sum of electronic and thermal Enthalpies -618.191681 Eh
Sum of electronic and thermal Free Energies -618.246773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9337 0.4793 0.0150 1.0497

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5700 -84.9390 -100.1456 1.2584 -0.2614 -1.9827

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