GENERAL INFO

Title: 000215403
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127419
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H25N3O2
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: -1204.58795766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6095 0.8459 -2.3525 3.6137

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.6077 -163.6996 -157.5475 22.5932 33.5275 1.5360

JOB |

Energies

Energy Value Units
SCF Done: -1204.58797027 Eh
Zero-point correction 0.434769 Eh
Thermal correction to Energy 0.459587 Eh
Thermal correction to Enthalpy 0.460531 Eh
Thermal correction to Gibbs Free Energy 0.374453 Eh
Sum of electronic and zero-point Energies -1204.153201 Eh
Sum of electronic and thermal Energies -1204.128383 Eh
Sum of electronic and thermal Enthalpies -1204.127439 Eh
Sum of electronic and thermal Free Energies -1204.213517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5828 1.2392 2.2058 3.6156

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.8869 -164.1166 -156.8969 -16.5092 36.7052 -0.3472

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