GENERAL INFO

Title: 000278173
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177230
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H26N2O2
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: -1074.36879186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4361 -0.6001 -0.6312 1.6795

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6450 -143.1310 -142.7507 1.4041 1.3573 3.1438

JOB |

Energies

Energy Value Units
SCF Done: -1074.36881874 Eh
Zero-point correction 0.430217 Eh
Thermal correction to Energy 0.452485 Eh
Thermal correction to Enthalpy 0.453429 Eh
Thermal correction to Gibbs Free Energy 0.379476 Eh
Sum of electronic and zero-point Energies -1073.938602 Eh
Sum of electronic and thermal Energies -1073.916334 Eh
Sum of electronic and thermal Enthalpies -1073.915389 Eh
Sum of electronic and thermal Free Energies -1073.989343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4724 0.5810 -0.5618 1.6797

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8734 -143.0625 -143.0308 1.6065 -1.5480 -3.0432

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