GENERAL INFO

Title: 000289975
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192398
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H24N2O3
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: -1186.34368251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3019 3.1784 1.5235 5.5614

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4618 -150.3900 -161.1465 9.4801 0.7910 -6.5836

JOB |

Energies

Energy Value Units
SCF Done: -1186.34359928 Eh
Zero-point correction 0.411395 Eh
Thermal correction to Energy 0.437188 Eh
Thermal correction to Enthalpy 0.438132 Eh
Thermal correction to Gibbs Free Energy 0.350700 Eh
Sum of electronic and zero-point Energies -1185.932205 Eh
Sum of electronic and thermal Energies -1185.906411 Eh
Sum of electronic and thermal Enthalpies -1185.905467 Eh
Sum of electronic and thermal Free Energies -1185.992899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2844 3.3173 1.2514 5.5612

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1409 -151.1582 -160.1283 9.5081 0.3249 -7.2438

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