GENERAL INFO

Title: 000275185
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192115
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H20N2
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: -844.406236356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9123 -2.7021 0.1892 4.7585

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0994 -114.4367 -129.2498 1.1734 -0.0973 -3.1522

JOB |

Energies

Energy Value Units
SCF Done: -844.406234310 Eh
Zero-point correction 0.342099 Eh
Thermal correction to Energy 0.359977 Eh
Thermal correction to Enthalpy 0.360921 Eh
Thermal correction to Gibbs Free Energy 0.295810 Eh
Sum of electronic and zero-point Energies -844.064136 Eh
Sum of electronic and thermal Energies -844.046258 Eh
Sum of electronic and thermal Enthalpies -844.045314 Eh
Sum of electronic and thermal Free Energies -844.110425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9837 -2.5955 0.1891 4.7584

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9016 -114.2997 -129.2408 0.8692 -0.2747 -3.2245

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