GENERAL INFO

Title: 000057726
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35782
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 N 2 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: -917.579692618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2479 -1.4773 -1.4362 3.0493

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6920 -116.3802 -121.7756 2.4020 3.9536 1.6182

JOB |

Energies

Energy Value Units
SCF Done: -917.579682738 Eh
Zero-point correction 0.327910 Eh
Thermal correction to Energy 0.348199 Eh
Thermal correction to Enthalpy 0.349143 Eh
Thermal correction to Gibbs Free Energy 0.275563 Eh
Sum of electronic and zero-point Energies -917.251773 Eh
Sum of electronic and thermal Energies -917.231484 Eh
Sum of electronic and thermal Enthalpies -917.230540 Eh
Sum of electronic and thermal Free Energies -917.304120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2595 -1.5682 -1.3168 3.0494

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1985 -116.2625 -122.0657 2.0403 3.1360 1.1473

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