GENERAL INFO

Title: 000288095
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184494
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H25N3O4
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: -1278.74045259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8278 0.9011 -1.0313 5.0183

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.7351 -156.9708 -184.7750 9.4085 7.2344 -14.7002

JOB |

Energies

Energy Value Units
SCF Done: -1278.74040594 Eh
Zero-point correction 0.428850 Eh
Thermal correction to Energy 0.456002 Eh
Thermal correction to Enthalpy 0.456946 Eh
Thermal correction to Gibbs Free Energy 0.366309 Eh
Sum of electronic and zero-point Energies -1278.311556 Eh
Sum of electronic and thermal Energies -1278.284404 Eh
Sum of electronic and thermal Enthalpies -1278.283460 Eh
Sum of electronic and thermal Free Energies -1278.374097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8214 1.3843 -0.1123 5.0174

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.4008 -150.9525 -193.1549 -4.9449 6.4314 -1.7366

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