GENERAL INFO

Title: 000216141
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126960
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H26N2O
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: -1075.32864052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8042 -1.7267 -0.2225 1.9178

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4918 -143.7391 -165.4821 5.4064 5.6135 -5.2805

JOB |

Energies

Energy Value Units
SCF Done: -1075.32862538 Eh
Zero-point correction 0.435139 Eh
Thermal correction to Energy 0.458717 Eh
Thermal correction to Enthalpy 0.459661 Eh
Thermal correction to Gibbs Free Energy 0.378903 Eh
Sum of electronic and zero-point Energies -1074.893486 Eh
Sum of electronic and thermal Energies -1074.869909 Eh
Sum of electronic and thermal Enthalpies -1074.868964 Eh
Sum of electronic and thermal Free Energies -1074.949722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3935 -1.2093 -1.4350 1.9174

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9454 -148.5953 -162.7147 -1.7109 4.9517 9.3038

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