GENERAL INFO

Title: 000216754
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126195
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H26N2O3
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: -1187.57752725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1372 0.0562 3.2599 3.8984

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2293 -159.3872 -152.5543 -0.3318 3.3602 14.2302

JOB |

Energies

Energy Value Units
SCF Done: -1187.57754293 Eh
Zero-point correction 0.436971 Eh
Thermal correction to Energy 0.461353 Eh
Thermal correction to Enthalpy 0.462297 Eh
Thermal correction to Gibbs Free Energy 0.380792 Eh
Sum of electronic and zero-point Energies -1187.140572 Eh
Sum of electronic and thermal Energies -1187.116190 Eh
Sum of electronic and thermal Enthalpies -1187.115246 Eh
Sum of electronic and thermal Free Energies -1187.196751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1912 -0.0991 3.2231 3.8987

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.7608 -159.1330 -152.8226 -0.4918 1.6179 14.3422

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