GENERAL INFO

Title: 000069048
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42804
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 31 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: -1133.93090222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0790 0.0205 -1.6813 1.6833

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7446 -132.7646 -160.4582 -0.1984 -0.0595 0.1434

JOB |

Energies

Energy Value Units
SCF Done: -1133.93097959 Eh
Zero-point correction 0.499117 Eh
Thermal correction to Energy 0.528228 Eh
Thermal correction to Enthalpy 0.529172 Eh
Thermal correction to Gibbs Free Energy 0.435563 Eh
Sum of electronic and zero-point Energies -1133.431863 Eh
Sum of electronic and thermal Energies -1133.402752 Eh
Sum of electronic and thermal Enthalpies -1133.401807 Eh
Sum of electronic and thermal Free Energies -1133.495417 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0768 0.0301 1.6812 1.6833

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7785 -132.7334 -160.5741 0.2717 -0.0601 -0.2081

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