GENERAL INFO

Title: 000178581
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104560
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 27 N 5 O 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: -1316.05189229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3620 -1.0669 -1.0866 2.8103

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.5746 -170.4805 -176.2612 8.3469 3.3312 1.2722

JOB |

Energies

Energy Value Units
SCF Done: -1316.05186832 Eh
Zero-point correction 0.470029 Eh
Thermal correction to Energy 0.498647 Eh
Thermal correction to Enthalpy 0.499591 Eh
Thermal correction to Gibbs Free Energy 0.404603 Eh
Sum of electronic and zero-point Energies -1315.581839 Eh
Sum of electronic and thermal Energies -1315.553222 Eh
Sum of electronic and thermal Enthalpies -1315.552277 Eh
Sum of electronic and thermal Free Energies -1315.647265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3509 -1.1987 0.9668 2.8103

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.0981 -170.9597 -176.2296 -8.7403 2.3860 -1.0061

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