GENERAL INFO

Title: 000092545
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59967
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 N 7 O 2
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: -1307.85803390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9048 -2.7593 1.8989 3.8533

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2421 -175.2595 -169.7217 -35.7746 0.1237 -1.6948

JOB |

Energies

Energy Value Units
SCF Done: -1307.85803947 Eh
Zero-point correction 0.407159 Eh
Thermal correction to Energy 0.436758 Eh
Thermal correction to Enthalpy 0.437703 Eh
Thermal correction to Gibbs Free Energy 0.343217 Eh
Sum of electronic and zero-point Energies -1307.450881 Eh
Sum of electronic and thermal Energies -1307.421281 Eh
Sum of electronic and thermal Enthalpies -1307.420337 Eh
Sum of electronic and thermal Free Energies -1307.514823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9010 2.8118 1.8246 3.8535

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3213 -178.0039 -170.0337 -32.7702 -0.4524 4.1306

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