GENERAL INFO

Title: 000218648
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129391
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: -1227.94498702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6536 2.8188 -1.7584 5.7178

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2421 -154.6815 -167.0527 -9.2175 -12.2704 2.9719

JOB |

Energies

Energy Value Units
SCF Done: -1227.94498548 Eh
Zero-point correction 0.486520 Eh
Thermal correction to Energy 0.513946 Eh
Thermal correction to Enthalpy 0.514890 Eh
Thermal correction to Gibbs Free Energy 0.422907 Eh
Sum of electronic and zero-point Energies -1227.458466 Eh
Sum of electronic and thermal Energies -1227.431040 Eh
Sum of electronic and thermal Enthalpies -1227.430096 Eh
Sum of electronic and thermal Free Energies -1227.522078 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6278 2.1472 2.5811 5.7175

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3236 -154.2988 -167.5464 12.4026 -9.0852 1.2393

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