GENERAL INFO

Title: 000009365
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6111
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 25 N 5 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: -1313.99565160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0799 -3.9507 0.5412 4.4975

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.6733 -146.6681 -165.2725 1.0108 13.7980 -8.6440

JOB |

Energies

Energy Value Units
SCF Done: -1313.99564171 Eh
Zero-point correction 0.443891 Eh
Thermal correction to Energy 0.471985 Eh
Thermal correction to Enthalpy 0.472930 Eh
Thermal correction to Gibbs Free Energy 0.380408 Eh
Sum of electronic and zero-point Energies -1313.551751 Eh
Sum of electronic and thermal Energies -1313.523656 Eh
Sum of electronic and thermal Enthalpies -1313.522712 Eh
Sum of electronic and thermal Free Energies -1313.615234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9796 3.9851 -0.6532 4.4975

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.2652 -148.5206 -164.7966 -1.7135 -13.5443 -9.3484

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