GENERAL INFO

Title: 000005403
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2741
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: -748.124267487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4374 0.5644 3.3876 3.4620

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2370 -98.2206 -105.9472 -9.2749 5.0745 -4.3337

JOB |

Energies

Energy Value Units
SCF Done: -748.124257719 Eh
Zero-point correction 0.291808 Eh
Thermal correction to Energy 0.309444 Eh
Thermal correction to Enthalpy 0.310388 Eh
Thermal correction to Gibbs Free Energy 0.245399 Eh
Sum of electronic and zero-point Energies -747.832449 Eh
Sum of electronic and thermal Energies -747.814814 Eh
Sum of electronic and thermal Enthalpies -747.813870 Eh
Sum of electronic and thermal Free Energies -747.878859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5130 -2.0695 -2.7272 3.4617

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8501 -103.7961 -100.9349 3.7334 -9.2830 -5.1646

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