GENERAL INFO

Title: 000031013
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20457
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: -748.081359405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8765 3.0319 -1.5821 4.4688

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6644 -85.0504 -97.9540 -4.7288 7.4009 7.3401

JOB |

Energies

Energy Value Units
SCF Done: -748.081368461 Eh
Zero-point correction 0.292373 Eh
Thermal correction to Energy 0.310759 Eh
Thermal correction to Enthalpy 0.311704 Eh
Thermal correction to Gibbs Free Energy 0.246102 Eh
Sum of electronic and zero-point Energies -747.788995 Eh
Sum of electronic and thermal Energies -747.770609 Eh
Sum of electronic and thermal Enthalpies -747.769665 Eh
Sum of electronic and thermal Free Energies -747.835266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7199 3.1324 -1.6607 4.4686

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5263 -85.5762 -98.4639 -4.3292 6.5027 8.0631

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