GENERAL INFO

Title: 000265070
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166914
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H19N
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: -827.115489198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8440 0.1904 -0.0821 7.8468

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7764 -108.2233 -134.9284 3.8673 -0.2708 2.5572

JOB |

Energies

Energy Value Units
SCF Done: -827.115474707 Eh
Zero-point correction 0.327490 Eh
Thermal correction to Energy 0.346377 Eh
Thermal correction to Enthalpy 0.347322 Eh
Thermal correction to Gibbs Free Energy 0.278393 Eh
Sum of electronic and zero-point Energies -826.787985 Eh
Sum of electronic and thermal Energies -826.769097 Eh
Sum of electronic and thermal Enthalpies -826.768153 Eh
Sum of electronic and thermal Free Energies -826.837082 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8450 0.1623 0.0319 7.8467

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9957 -108.0095 -135.1786 -3.4712 -0.1381 0.0134

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