GENERAL INFO

Title: 000058955
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38028
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 21 N 3 O 2
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: -935.694204278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3359 4.8041 -0.2239 7.9544

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.7942 -113.8306 -125.7469 20.3290 -0.9040 0.3310

JOB |

Energies

Energy Value Units
SCF Done: -935.694055317 Eh
Zero-point correction 0.349455 Eh
Thermal correction to Energy 0.367288 Eh
Thermal correction to Enthalpy 0.368232 Eh
Thermal correction to Gibbs Free Energy 0.303440 Eh
Sum of electronic and zero-point Energies -935.344601 Eh
Sum of electronic and thermal Energies -935.326767 Eh
Sum of electronic and thermal Enthalpies -935.325823 Eh
Sum of electronic and thermal Free Energies -935.390616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2922 4.8225 -0.6503 7.9543

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.9205 -113.7753 -125.9042 20.8933 -2.9511 0.4102

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