GENERAL INFO

Title: 000144924
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79700
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -736.167035112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0530 0.2782 0.1636 0.3271

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4160 -111.6636 -113.0720 -6.2210 7.6592 7.6663

JOB |

Energies

Energy Value Units
SCF Done: -736.166793695 Eh
Zero-point correction 0.350733 Eh
Thermal correction to Energy 0.367975 Eh
Thermal correction to Enthalpy 0.368919 Eh
Thermal correction to Gibbs Free Energy 0.307774 Eh
Sum of electronic and zero-point Energies -735.816060 Eh
Sum of electronic and thermal Energies -735.798819 Eh
Sum of electronic and thermal Enthalpies -735.797875 Eh
Sum of electronic and thermal Free Energies -735.859020 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0453 0.3051 -0.1087 0.3270

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7305 -111.7878 -117.6524 2.5516 4.3076 -9.8576

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