GENERAL INFO

Title: 000051253
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32442
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 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: -1078.66923126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3530 -0.3970 0.5627 0.7739

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1621 -155.0365 -166.0898 5.5207 8.6044 2.9709

JOB |

Energies

Energy Value Units
SCF Done: -1078.66923221 Eh
Zero-point correction 0.490752 Eh
Thermal correction to Energy 0.513911 Eh
Thermal correction to Enthalpy 0.514855 Eh
Thermal correction to Gibbs Free Energy 0.438881 Eh
Sum of electronic and zero-point Energies -1078.178480 Eh
Sum of electronic and thermal Energies -1078.155321 Eh
Sum of electronic and thermal Enthalpies -1078.154377 Eh
Sum of electronic and thermal Free Energies -1078.230351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4192 0.2800 0.5856 0.7727

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3210 -156.0584 -165.9322 4.2252 -9.1504 -0.7109

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