GENERAL INFO

Title: 000101139
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81001
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22
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: -698.135882591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2292 0.4226 -0.0861 0.4884

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7227 -109.2063 -103.6681 -3.6342 -2.2348 -5.9742

JOB |

Energies

Energy Value Units
SCF Done: -698.135964488 Eh
Zero-point correction 0.344908 Eh
Thermal correction to Energy 0.362148 Eh
Thermal correction to Enthalpy 0.363092 Eh
Thermal correction to Gibbs Free Energy 0.299423 Eh
Sum of electronic and zero-point Energies -697.791056 Eh
Sum of electronic and thermal Energies -697.773816 Eh
Sum of electronic and thermal Enthalpies -697.772872 Eh
Sum of electronic and thermal Free Energies -697.836542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2225 0.4247 0.0956 0.4889

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6189 -103.9327 -109.1110 -2.4244 -3.4357 -6.1365

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