GENERAL INFO

Title: 000182336
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114966
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 19 N 1 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: -748.106118512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3571 -2.0032 -2.4056 3.1507

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0849 -107.3268 -89.2493 -5.3040 7.1727 -0.4070

JOB |

Energies

Energy Value Units
SCF Done: -748.106129569 Eh
Zero-point correction 0.293208 Eh
Thermal correction to Energy 0.309806 Eh
Thermal correction to Enthalpy 0.310751 Eh
Thermal correction to Gibbs Free Energy 0.248346 Eh
Sum of electronic and zero-point Energies -747.812921 Eh
Sum of electronic and thermal Energies -747.796323 Eh
Sum of electronic and thermal Enthalpies -747.795379 Eh
Sum of electronic and thermal Free Energies -747.857784 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7978 -2.2074 2.1023 3.1510

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9225 -107.8966 -87.6581 2.6188 7.5105 -2.3030

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