GENERAL INFO

Title: 000298668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187322
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: -736.181894482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4695 -0.1517 -0.1179 0.5073

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6192 -104.9727 -112.9185 -0.3989 -4.9675 1.4131

JOB |

Energies

Energy Value Units
SCF Done: -736.181813213 Eh
Zero-point correction 0.349904 Eh
Thermal correction to Energy 0.367504 Eh
Thermal correction to Enthalpy 0.368448 Eh
Thermal correction to Gibbs Free Energy 0.302720 Eh
Sum of electronic and zero-point Energies -735.831909 Eh
Sum of electronic and thermal Energies -735.814309 Eh
Sum of electronic and thermal Enthalpies -735.813365 Eh
Sum of electronic and thermal Free Energies -735.879093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3943 0.3143 -0.0569 0.5075

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8005 -104.8195 -114.0224 1.1818 4.2452 -1.9834

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