GENERAL INFO

Title: 000031946
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19890
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 N 1
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: -791.458875139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4214 -0.1952 -0.2464 0.5258

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4872 -114.0935 -117.3893 -0.9434 5.9239 6.7554

JOB |

Energies

Energy Value Units
SCF Done: -791.458838331 Eh
Zero-point correction 0.368804 Eh
Thermal correction to Energy 0.386323 Eh
Thermal correction to Enthalpy 0.387267 Eh
Thermal correction to Gibbs Free Energy 0.323328 Eh
Sum of electronic and zero-point Energies -791.090034 Eh
Sum of electronic and thermal Energies -791.072515 Eh
Sum of electronic and thermal Enthalpies -791.071571 Eh
Sum of electronic and thermal Free Energies -791.135510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4478 -0.1291 0.2451 0.5266

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8080 -113.8802 -117.4123 0.7378 6.8355 -5.7825

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