GENERAL INFO

Title: 000289219
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183586
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H23N3O2
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: -1089.21001220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6165 -3.1896 0.2822 4.8303

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6465 -146.2813 -150.5509 -18.0948 0.5736 -1.1220

JOB |

Energies

Energy Value Units
SCF Done: -1089.21001823 Eh
Zero-point correction 0.391811 Eh
Thermal correction to Energy 0.414744 Eh
Thermal correction to Enthalpy 0.415688 Eh
Thermal correction to Gibbs Free Energy 0.338360 Eh
Sum of electronic and zero-point Energies -1088.818207 Eh
Sum of electronic and thermal Energies -1088.795274 Eh
Sum of electronic and thermal Enthalpies -1088.794330 Eh
Sum of electronic and thermal Free Energies -1088.871658 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5617 3.2589 -0.1606 4.8303

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2737 -145.4409 -150.6446 18.1544 -0.4218 -1.2262

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