GENERAL INFO

Title: 000298405
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187554
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H26N2O
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: -1037.23623680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6376 -4.5106 0.1211 6.4705

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1209 -149.9910 -148.1737 21.2478 -2.1250 4.4221

JOB |

Energies

Energy Value Units
SCF Done: -1037.23624807 Eh
Zero-point correction 0.427241 Eh
Thermal correction to Energy 0.451212 Eh
Thermal correction to Enthalpy 0.452156 Eh
Thermal correction to Gibbs Free Energy 0.370825 Eh
Sum of electronic and zero-point Energies -1036.809007 Eh
Sum of electronic and thermal Energies -1036.785036 Eh
Sum of electronic and thermal Enthalpies -1036.784092 Eh
Sum of electronic and thermal Free Energies -1036.865423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7029 -4.4436 -0.0710 6.4705

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6993 -151.0067 -147.7750 19.9401 -1.2291 4.3014

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