GENERAL INFO

Title: 000297112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189230
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H22N2O2
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: -1071.98698463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2605 -0.5329 0.6563 1.5177

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9506 -137.5655 -152.9689 4.9818 -4.0930 9.7822

JOB |

Energies

Energy Value Units
SCF Done: -1071.98683550 Eh
Zero-point correction 0.383580 Eh
Thermal correction to Energy 0.405082 Eh
Thermal correction to Enthalpy 0.406026 Eh
Thermal correction to Gibbs Free Energy 0.331550 Eh
Sum of electronic and zero-point Energies -1071.603255 Eh
Sum of electronic and thermal Energies -1071.581753 Eh
Sum of electronic and thermal Enthalpies -1071.580809 Eh
Sum of electronic and thermal Free Energies -1071.655286 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3216 -0.4010 -0.6283 1.5173

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4634 -136.8998 -152.3878 -5.7906 -5.3424 -9.6101

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