GENERAL INFO

Title: 000200697
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120017
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 25 N 3 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: -1241.67387337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4242 -0.3151 -1.2425 1.3502

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6648 -163.3769 -165.6538 -5.3428 0.6050 0.6656

JOB |

Energies

Energy Value Units
SCF Done: -1241.67384343 Eh
Zero-point correction 0.428134 Eh
Thermal correction to Energy 0.455334 Eh
Thermal correction to Enthalpy 0.456278 Eh
Thermal correction to Gibbs Free Energy 0.365400 Eh
Sum of electronic and zero-point Energies -1241.245710 Eh
Sum of electronic and thermal Energies -1241.218509 Eh
Sum of electronic and thermal Enthalpies -1241.217565 Eh
Sum of electronic and thermal Free Energies -1241.308444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4216 -0.2022 1.2668 1.3503

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7879 -164.3144 -165.1107 4.7720 1.0550 1.1343

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