GENERAL INFO

Title: 000113955
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87341
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 31 N 4
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1188.40396203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0094 -5.0030 1.4120 5.1985

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7642 -144.1427 -165.9913 -3.3508 -9.0460 -7.4973

JOB |

Energies

Energy Value Units
SCF Done: -1188.40386424 Eh
Zero-point correction 0.511917 Eh
Thermal correction to Energy 0.537604 Eh
Thermal correction to Enthalpy 0.538548 Eh
Thermal correction to Gibbs Free Energy 0.452960 Eh
Sum of electronic and zero-point Energies -1187.891947 Eh
Sum of electronic and thermal Energies -1187.866260 Eh
Sum of electronic and thermal Enthalpies -1187.865316 Eh
Sum of electronic and thermal Free Energies -1187.950905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0438 -5.0688 -0.0153 5.0690

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8174 -142.1051 -168.2607 -0.2393 -9.8798 -0.4866

Report data Creative Commons License
This HTML file Creative Commons License