GENERAL INFO

Title: 000217625
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133672
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H24N2O
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: -1036.07296915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9266 2.5305 -1.1350 2.9241

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6380 -168.8185 -143.1947 1.1473 -5.7542 -1.2220

JOB |

Energies

Energy Value Units
SCF Done: -1036.07292268 Eh
Zero-point correction 0.407658 Eh
Thermal correction to Energy 0.429505 Eh
Thermal correction to Enthalpy 0.430450 Eh
Thermal correction to Gibbs Free Energy 0.355279 Eh
Sum of electronic and zero-point Energies -1035.665265 Eh
Sum of electronic and thermal Energies -1035.643417 Eh
Sum of electronic and thermal Enthalpies -1035.642473 Eh
Sum of electronic and thermal Free Energies -1035.717644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6481 -2.7198 -0.8583 2.9247

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2950 -166.8188 -144.1367 7.7090 3.9709 3.9171

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