GENERAL INFO

Title: 000238380
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145616
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H25N3
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: -1054.23314773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5949 5.6638 1.4116 5.8673

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4443 -141.8634 -156.0095 -7.4846 3.9259 -3.0845

JOB |

Energies

Energy Value Units
SCF Done: -1054.23309073 Eh
Zero-point correction 0.421242 Eh
Thermal correction to Energy 0.446342 Eh
Thermal correction to Enthalpy 0.447286 Eh
Thermal correction to Gibbs Free Energy 0.363994 Eh
Sum of electronic and zero-point Energies -1053.811848 Eh
Sum of electronic and thermal Energies -1053.786749 Eh
Sum of electronic and thermal Enthalpies -1053.785804 Eh
Sum of electronic and thermal Free Energies -1053.869097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5000 -5.7229 1.1951 5.8677

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8408 -142.9986 -156.0691 -6.5920 -1.5243 3.2297

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