GENERAL INFO

Title: 000184587
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112578
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 21 N 3 O 3
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: -1010.96018050 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1023 -1.0061 -1.1446 5.3250

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3268 -138.6184 -132.2909 16.0683 0.3736 7.4956

JOB |

Energies

Energy Value Units
SCF Done: -1010.96013877 Eh
Zero-point correction 0.347369 Eh
Thermal correction to Energy 0.370287 Eh
Thermal correction to Enthalpy 0.371231 Eh
Thermal correction to Gibbs Free Energy 0.293328 Eh
Sum of electronic and zero-point Energies -1010.612770 Eh
Sum of electronic and thermal Energies -1010.589852 Eh
Sum of electronic and thermal Enthalpies -1010.588907 Eh
Sum of electronic and thermal Free Energies -1010.666810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0753 1.2089 1.0667 5.3252

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0608 -137.0969 -134.5443 -16.1213 1.2688 7.6780

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