GENERAL INFO

Title: 000269847
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174144
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H27N5O7
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: -1614.77364465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5333 -3.6683 -1.0540 3.8538

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.4396 -185.1738 -198.6255 -1.2448 -7.5573 9.3257

JOB |

Energies

Energy Value Units
SCF Done: -1614.77373318 Eh
Zero-point correction 0.473014 Eh
Thermal correction to Energy 0.505491 Eh
Thermal correction to Enthalpy 0.506436 Eh
Thermal correction to Gibbs Free Energy 0.402567 Eh
Sum of electronic and zero-point Energies -1614.300720 Eh
Sum of electronic and thermal Energies -1614.268242 Eh
Sum of electronic and thermal Enthalpies -1614.267298 Eh
Sum of electronic and thermal Free Energies -1614.371166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1028 -3.8523 -0.0644 3.8542

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.1043 -180.8864 -203.2148 -1.8056 -5.1401 3.6266

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