GENERAL INFO

Title: 000113241
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87695
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 31 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: -1024.61642121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4405 -0.6280 -0.5249 0.9295

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.7608 -150.4167 -159.2131 -1.2518 -3.2250 8.2473

JOB |

Energies

Energy Value Units
SCF Done: -1024.61641557 Eh
Zero-point correction 0.491359 Eh
Thermal correction to Energy 0.516354 Eh
Thermal correction to Enthalpy 0.517298 Eh
Thermal correction to Gibbs Free Energy 0.433682 Eh
Sum of electronic and zero-point Energies -1024.125056 Eh
Sum of electronic and thermal Energies -1024.100062 Eh
Sum of electronic and thermal Enthalpies -1024.099117 Eh
Sum of electronic and thermal Free Energies -1024.182734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4376 -0.6510 -0.4986 0.9295

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1614 -149.7794 -159.8375 -1.6537 -3.4624 7.8635

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