GENERAL INFO

Title: 000210723
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126923
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H30N2O3
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: -1227.95099279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5113 -0.2194 -1.1193 2.7582

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.8748 -160.2050 -164.2989 -0.7221 2.7372 -4.9534

JOB |

Energies

Energy Value Units
SCF Done: -1227.95087586 Eh
Zero-point correction 0.486180 Eh
Thermal correction to Energy 0.513346 Eh
Thermal correction to Enthalpy 0.514290 Eh
Thermal correction to Gibbs Free Energy 0.427220 Eh
Sum of electronic and zero-point Energies -1227.464696 Eh
Sum of electronic and thermal Energies -1227.437530 Eh
Sum of electronic and thermal Enthalpies -1227.436586 Eh
Sum of electronic and thermal Free Energies -1227.523656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5063 -1.0429 0.4836 2.7573

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.7280 -162.3932 -162.1306 3.0735 0.4981 5.2464

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