GENERAL INFO

Title: 000136341
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69702
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: -618.467298605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0486 -0.0041 -0.1475 0.1553

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2227 -88.4317 -97.9357 0.0847 1.5928 0.0387

JOB |

Energies

Energy Value Units
SCF Done: -618.467283414 Eh
Zero-point correction 0.271395 Eh
Thermal correction to Energy 0.283615 Eh
Thermal correction to Enthalpy 0.284559 Eh
Thermal correction to Gibbs Free Energy 0.233075 Eh
Sum of electronic and zero-point Energies -618.195889 Eh
Sum of electronic and thermal Energies -618.183669 Eh
Sum of electronic and thermal Enthalpies -618.182725 Eh
Sum of electronic and thermal Free Energies -618.234208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0487 -0.0067 0.1474 0.1554

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2156 -88.4289 -97.9434 -0.1836 1.5785 0.0648

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