GENERAL INFO

Title: 000180729
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106576
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18
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: -695.775181135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4840 0.3145 -0.0226 0.5776

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7813 -96.9748 -113.1383 -0.5107 3.7163 3.9735

JOB |

Energies

Energy Value Units
SCF Done: -695.775239815 Eh
Zero-point correction 0.302301 Eh
Thermal correction to Energy 0.317730 Eh
Thermal correction to Enthalpy 0.318674 Eh
Thermal correction to Gibbs Free Energy 0.258841 Eh
Sum of electronic and zero-point Energies -695.472939 Eh
Sum of electronic and thermal Energies -695.457510 Eh
Sum of electronic and thermal Enthalpies -695.456566 Eh
Sum of electronic and thermal Free Energies -695.516399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5041 -0.2814 0.0212 0.5777

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9677 -97.1184 -113.0363 0.7957 -3.7783 4.1115

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