GENERAL INFO

Title: 000043403
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29296
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 N 2
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: -845.580087308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1067 -0.7871 0.0488 2.2495

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0487 -117.7936 -128.2158 3.8436 3.8423 -0.3111

JOB |

Energies

Energy Value Units
SCF Done: -845.580065966 Eh
Zero-point correction 0.365300 Eh
Thermal correction to Energy 0.383018 Eh
Thermal correction to Enthalpy 0.383963 Eh
Thermal correction to Gibbs Free Energy 0.319057 Eh
Sum of electronic and zero-point Energies -845.214766 Eh
Sum of electronic and thermal Energies -845.197048 Eh
Sum of electronic and thermal Enthalpies -845.196103 Eh
Sum of electronic and thermal Free Energies -845.261009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1738 0.5786 -0.0305 2.2497

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1648 -118.4725 -128.1610 3.2617 -4.2734 -0.2643

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