GENERAL INFO

Title: 000156068
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95713
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 25 N 5 O 4
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: -1464.16612091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7668 5.9347 -0.3085 9.0059

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.6940 -196.7307 -176.6983 -0.0908 -3.5646 1.4934

JOB |

Energies

Energy Value Units
SCF Done: -1464.16608226 Eh
Zero-point correction 0.448394 Eh
Thermal correction to Energy 0.477255 Eh
Thermal correction to Enthalpy 0.478199 Eh
Thermal correction to Gibbs Free Energy 0.390921 Eh
Sum of electronic and zero-point Energies -1463.717688 Eh
Sum of electronic and thermal Energies -1463.688827 Eh
Sum of electronic and thermal Enthalpies -1463.687883 Eh
Sum of electronic and thermal Free Energies -1463.775161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1074 -5.5297 0.0812 9.0055

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.1127 -196.6726 -176.4224 -1.0534 2.2191 -0.9963

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