GENERAL INFO

Title: 000247952
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150900
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H25N7O2
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: -1537.52048524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1421 0.0748 -2.1515 2.1574

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.9340 -188.8103 -212.9096 -27.5349 -3.4447 3.5990

JOB |

Energies

Energy Value Units
SCF Done: -1537.52048577 Eh
Zero-point correction 0.472582 Eh
Thermal correction to Energy 0.503702 Eh
Thermal correction to Enthalpy 0.504646 Eh
Thermal correction to Gibbs Free Energy 0.404585 Eh
Sum of electronic and zero-point Energies -1537.047904 Eh
Sum of electronic and thermal Energies -1537.016784 Eh
Sum of electronic and thermal Enthalpies -1537.015840 Eh
Sum of electronic and thermal Free Energies -1537.115901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1390 0.0786 -2.1515 2.1574

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.4275 -189.3267 -212.7639 -27.3465 -3.5027 3.5591

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