GENERAL INFO

Title: 000058727
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38192
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 22 N 2 O 2
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: -1071.97001947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7629 -3.5616 0.2882 3.6538

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0734 -129.4017 -142.7266 22.4543 1.1082 0.1099

JOB |

Energies

Energy Value Units
SCF Done: -1071.97000359 Eh
Zero-point correction 0.384868 Eh
Thermal correction to Energy 0.405629 Eh
Thermal correction to Enthalpy 0.406573 Eh
Thermal correction to Gibbs Free Energy 0.332372 Eh
Sum of electronic and zero-point Energies -1071.585136 Eh
Sum of electronic and thermal Energies -1071.564375 Eh
Sum of electronic and thermal Enthalpies -1071.563431 Eh
Sum of electronic and thermal Free Energies -1071.637632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6867 3.5686 0.3773 3.6536

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1915 -128.0472 -142.7225 21.7084 -0.6227 0.3568

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