GENERAL INFO

Title: 000055852
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36904
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: -845.584424269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5054 -0.3877 0.9535 2.7086

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9299 -117.5140 -119.8304 4.3907 -5.2425 -5.8399

JOB |

Energies

Energy Value Units
SCF Done: -845.584498122 Eh
Zero-point correction 0.365002 Eh
Thermal correction to Energy 0.383288 Eh
Thermal correction to Enthalpy 0.384232 Eh
Thermal correction to Gibbs Free Energy 0.319193 Eh
Sum of electronic and zero-point Energies -845.219496 Eh
Sum of electronic and thermal Energies -845.201210 Eh
Sum of electronic and thermal Enthalpies -845.200266 Eh
Sum of electronic and thermal Free Energies -845.265305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5290 0.3614 0.9006 2.7088

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5897 -116.8659 -120.9793 5.0248 4.9214 5.3395

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