GENERAL INFO

Title: 000292722
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180932
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H22
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: -736.200112983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3312 0.0872 0.0073 0.3426

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5305 -111.6287 -105.8465 2.0188 -0.9756 -2.4533

JOB |

Energies

Energy Value Units
SCF Done: -736.200027016 Eh
Zero-point correction 0.353861 Eh
Thermal correction to Energy 0.370405 Eh
Thermal correction to Enthalpy 0.371349 Eh
Thermal correction to Gibbs Free Energy 0.308424 Eh
Sum of electronic and zero-point Energies -735.846166 Eh
Sum of electronic and thermal Energies -735.829622 Eh
Sum of electronic and thermal Enthalpies -735.828678 Eh
Sum of electronic and thermal Free Energies -735.891603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3407 -0.0312 -0.0154 0.3425

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2210 -111.1601 -105.7142 -1.3721 0.3473 -2.5041

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