GENERAL INFO

Title: 000216140
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126948
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: -1036.07976177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1405 -3.1977 -1.9000 3.7222

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1182 -167.1706 -126.9759 0.9681 9.0124 -1.2647

JOB |

Energies

Energy Value Units
SCF Done: -1036.07970193 Eh
Zero-point correction 0.406456 Eh
Thermal correction to Energy 0.428910 Eh
Thermal correction to Enthalpy 0.429854 Eh
Thermal correction to Gibbs Free Energy 0.351267 Eh
Sum of electronic and zero-point Energies -1035.673246 Eh
Sum of electronic and thermal Energies -1035.650792 Eh
Sum of electronic and thermal Enthalpies -1035.649848 Eh
Sum of electronic and thermal Free Energies -1035.728435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1129 2.8186 2.4296 3.7229

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6115 -164.8075 -130.7631 -3.4063 -11.4396 -6.4587

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