GENERAL INFO

Title: 000278296
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177112
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: -1089.24197673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8119 0.3381 -0.9816 3.9508

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.6694 -141.1896 -151.7468 -1.6557 -1.9861 5.1718

JOB |

Energies

Energy Value Units
SCF Done: -1089.24195655 Eh
Zero-point correction 0.395361 Eh
Thermal correction to Energy 0.417363 Eh
Thermal correction to Enthalpy 0.418307 Eh
Thermal correction to Gibbs Free Energy 0.342688 Eh
Sum of electronic and zero-point Energies -1088.846596 Eh
Sum of electronic and thermal Energies -1088.824594 Eh
Sum of electronic and thermal Enthalpies -1088.823650 Eh
Sum of electronic and thermal Free Energies -1088.899269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8137 0.4898 0.9068 3.9506

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.1946 -141.8333 -150.9866 0.8328 -1.6335 -5.8651

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