GENERAL INFO

Title: 000053200
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33521
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 26 N 2 O 3
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: -1187.53677030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0142 -2.5120 -1.6924 3.0289

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4632 -151.0272 -160.3052 3.8603 0.0206 -13.6797

JOB |

Energies

Energy Value Units
SCF Done: -1187.53681138 Eh
Zero-point correction 0.436245 Eh
Thermal correction to Energy 0.461765 Eh
Thermal correction to Enthalpy 0.462709 Eh
Thermal correction to Gibbs Free Energy 0.381615 Eh
Sum of electronic and zero-point Energies -1187.100567 Eh
Sum of electronic and thermal Energies -1187.075047 Eh
Sum of electronic and thermal Enthalpies -1187.074103 Eh
Sum of electronic and thermal Free Energies -1187.155197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1564 2.4638 -1.7543 3.0286

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9538 -149.5194 -160.9388 3.6084 -0.8716 13.2996

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