GENERAL INFO

Title: 000143555
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77863
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -543.468598467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4250 -0.0008 0.0018 1.4250

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4119 -83.9002 -83.8982 0.0086 0.0043 0.0162

JOB |

Energies

Energy Value Units
SCF Done: -543.468715500 Eh
Zero-point correction 0.277557 Eh
Thermal correction to Energy 0.289874 Eh
Thermal correction to Enthalpy 0.290818 Eh
Thermal correction to Gibbs Free Energy 0.240445 Eh
Sum of electronic and zero-point Energies -543.191158 Eh
Sum of electronic and thermal Energies -543.178841 Eh
Sum of electronic and thermal Enthalpies -543.177897 Eh
Sum of electronic and thermal Free Energies -543.228270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4259 -0.0025 0.0007 1.4259

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4854 -83.8825 -83.9131 0.0108 0.0010 -0.0039

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