GENERAL INFO

Title: 000026092
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17226
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 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: -846.720777466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4337 2.0159 -4.2244 4.8954

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1285 -122.5674 -132.8227 -6.1585 3.1073 13.5104

JOB |

Energies

Energy Value Units
SCF Done: -846.720731982 Eh
Zero-point correction 0.382237 Eh
Thermal correction to Energy 0.403277 Eh
Thermal correction to Enthalpy 0.404222 Eh
Thermal correction to Gibbs Free Energy 0.331209 Eh
Sum of electronic and zero-point Energies -846.338495 Eh
Sum of electronic and thermal Energies -846.317455 Eh
Sum of electronic and thermal Enthalpies -846.316510 Eh
Sum of electronic and thermal Free Energies -846.389523 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3475 2.4431 -4.0227 4.8955

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8256 -126.3308 -131.4250 -6.6167 2.3207 14.1763

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