GENERAL INFO

Title: 000218374
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129535
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H27N5O4
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: -1503.53512484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0994 0.3223 -1.4564 4.3624

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.5431 -181.3045 -193.3708 -7.9161 -0.9284 -10.5947

JOB |

Energies

Energy Value Units
SCF Done: -1503.53499723 Eh
Zero-point correction 0.478061 Eh
Thermal correction to Energy 0.510012 Eh
Thermal correction to Enthalpy 0.510957 Eh
Thermal correction to Gibbs Free Energy 0.412242 Eh
Sum of electronic and zero-point Energies -1503.056936 Eh
Sum of electronic and thermal Energies -1503.024985 Eh
Sum of electronic and thermal Enthalpies -1503.024041 Eh
Sum of electronic and thermal Free Energies -1503.122755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9453 0.9338 1.6097 4.3622

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.8988 -174.6936 -196.7483 5.8283 -9.3696 1.4705

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