GENERAL INFO

Title: 000178017
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104838
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: -618.463153425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0098 -0.5780 -0.1440 0.5957

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1821 -89.5283 -96.6878 0.0931 -0.1776 7.1667

JOB |

Energies

Energy Value Units
SCF Done: -618.463152712 Eh
Zero-point correction 0.268220 Eh
Thermal correction to Energy 0.281746 Eh
Thermal correction to Enthalpy 0.282690 Eh
Thermal correction to Gibbs Free Energy 0.227493 Eh
Sum of electronic and zero-point Energies -618.194933 Eh
Sum of electronic and thermal Energies -618.181407 Eh
Sum of electronic and thermal Enthalpies -618.180463 Eh
Sum of electronic and thermal Free Energies -618.235660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0015 0.5744 -0.1577 0.5956

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1794 -90.0016 -96.3289 0.0102 0.0175 -7.3381

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