GENERAL INFO

Title: 000054705
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34677
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 22 N 4 O 3
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: -1256.51825911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7710 1.5714 4.8747 5.8233

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6900 -162.8795 -161.7605 2.1582 6.2874 -6.4502

JOB |

Energies

Energy Value Units
SCF Done: -1256.51819913 Eh
Zero-point correction 0.394808 Eh
Thermal correction to Energy 0.420529 Eh
Thermal correction to Enthalpy 0.421473 Eh
Thermal correction to Gibbs Free Energy 0.336387 Eh
Sum of electronic and zero-point Energies -1256.123391 Eh
Sum of electronic and thermal Energies -1256.097670 Eh
Sum of electronic and thermal Enthalpies -1256.096726 Eh
Sum of electronic and thermal Free Energies -1256.181812 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3665 0.8898 5.2460 5.8235

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5269 -160.5993 -162.2611 -0.5825 2.1827 -5.0287

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