GENERAL INFO

Title: 000209963
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122646
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 N 3 O 4
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: -1162.15734790 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7392 2.4991 1.4595 4.7283

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9559 -132.6851 -154.3230 -3.0326 1.0070 -0.0188

JOB |

Energies

Energy Value Units
SCF Done: -1162.15733589 Eh
Zero-point correction 0.364001 Eh
Thermal correction to Energy 0.388399 Eh
Thermal correction to Enthalpy 0.389343 Eh
Thermal correction to Gibbs Free Energy 0.307731 Eh
Sum of electronic and zero-point Energies -1161.793335 Eh
Sum of electronic and thermal Energies -1161.768937 Eh
Sum of electronic and thermal Enthalpies -1161.767993 Eh
Sum of electronic and thermal Free Energies -1161.849605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2586 -1.4104 1.4910 4.7274

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4185 -129.1521 -152.9985 -8.1456 -4.5612 4.4454

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