GENERAL INFO

Title: 000227781
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142909
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H24N2O
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: -1074.12691757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0121 -0.5472 2.3802 2.4423

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5948 -157.3808 -153.8727 -6.1296 0.0470 -15.1306

JOB |

Energies

Energy Value Units
SCF Done: -1074.12696568 Eh
Zero-point correction 0.414070 Eh
Thermal correction to Energy 0.435586 Eh
Thermal correction to Enthalpy 0.436530 Eh
Thermal correction to Gibbs Free Energy 0.364683 Eh
Sum of electronic and zero-point Energies -1073.712896 Eh
Sum of electronic and thermal Energies -1073.691380 Eh
Sum of electronic and thermal Enthalpies -1073.690436 Eh
Sum of electronic and thermal Free Energies -1073.762282 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1148 0.5214 2.3835 2.4425

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3323 -154.8910 -153.7823 -9.4957 2.2381 14.7797

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