GENERAL INFO

Title: 000047454
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30183
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 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: -933.349991232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.1413 -4.4347 -1.8116 12.1276

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2399 -107.9672 -126.6990 -10.9239 -3.4098 -13.4678

JOB |

Energies

Energy Value Units
SCF Done: -933.349976082 Eh
Zero-point correction 0.298589 Eh
Thermal correction to Energy 0.319329 Eh
Thermal correction to Enthalpy 0.320273 Eh
Thermal correction to Gibbs Free Energy 0.246706 Eh
Sum of electronic and zero-point Energies -933.051388 Eh
Sum of electronic and thermal Energies -933.030647 Eh
Sum of electronic and thermal Enthalpies -933.029703 Eh
Sum of electronic and thermal Free Energies -933.103270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.3108 -3.6669 -2.3927 12.1287

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2071 -103.9652 -129.6792 -9.8073 -5.9670 -11.0949

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