GENERAL INFO

Title: 000036035
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24094
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 27 N 3
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: -941.263892196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1705 -0.8273 1.3779 1.9882

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1247 -134.7999 -135.9736 -7.6888 8.4303 -2.8067

JOB |

Energies

Energy Value Units
SCF Done: -941.263844512 Eh
Zero-point correction 0.428449 Eh
Thermal correction to Energy 0.450199 Eh
Thermal correction to Enthalpy 0.451143 Eh
Thermal correction to Gibbs Free Energy 0.377272 Eh
Sum of electronic and zero-point Energies -940.835395 Eh
Sum of electronic and thermal Energies -940.813646 Eh
Sum of electronic and thermal Enthalpies -940.812702 Eh
Sum of electronic and thermal Free Energies -940.886573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1684 0.7262 -1.4346 1.9876

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4189 -136.0750 -134.9314 6.2407 -9.9389 -2.5525

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