GENERAL INFO

Title: 000209311
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122985
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 30 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: -1002.53705372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4727 -0.5425 1.1352 1.3441

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8370 -145.0848 -145.5263 2.3042 -6.3720 -3.3956

JOB |

Energies

Energy Value Units
SCF Done: -1002.53695768 Eh
Zero-point correction 0.475392 Eh
Thermal correction to Energy 0.498865 Eh
Thermal correction to Enthalpy 0.499809 Eh
Thermal correction to Gibbs Free Energy 0.420549 Eh
Sum of electronic and zero-point Energies -1002.061565 Eh
Sum of electronic and thermal Energies -1002.038092 Eh
Sum of electronic and thermal Enthalpies -1002.037148 Eh
Sum of electronic and thermal Free Energies -1002.116409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4940 -0.6255 1.0832 1.3448

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0863 -145.1046 -145.2147 2.2888 -6.4096 -3.0524

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