GENERAL INFO

Title: 000200090
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120349
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -1086.10261387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3478 -0.8616 0.5925 4.4718

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2013 -117.0520 -136.7221 29.1765 2.2229 11.8927

JOB |

Energies

Energy Value Units
SCF Done: -1086.10258840 Eh
Zero-point correction 0.355553 Eh
Thermal correction to Energy 0.378648 Eh
Thermal correction to Enthalpy 0.379592 Eh
Thermal correction to Gibbs Free Energy 0.300562 Eh
Sum of electronic and zero-point Energies -1085.747036 Eh
Sum of electronic and thermal Energies -1085.723940 Eh
Sum of electronic and thermal Enthalpies -1085.722996 Eh
Sum of electronic and thermal Free Energies -1085.802026 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2801 -1.1216 0.6501 4.4722

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9028 -119.6028 -138.2181 28.7410 0.8503 10.5619

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