GENERAL INFO

Title: 000065780
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38292
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 25 N 1 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: -676.593302719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9856 4.0827 -2.3687 4.8219

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1215 -92.3720 -100.1741 -3.1829 4.4184 -1.8236

JOB |

Energies

Energy Value Units
SCF Done: -676.593262429 Eh
Zero-point correction 0.355370 Eh
Thermal correction to Energy 0.374932 Eh
Thermal correction to Enthalpy 0.375877 Eh
Thermal correction to Gibbs Free Energy 0.304665 Eh
Sum of electronic and zero-point Energies -676.237892 Eh
Sum of electronic and thermal Energies -676.218330 Eh
Sum of electronic and thermal Enthalpies -676.217386 Eh
Sum of electronic and thermal Free Energies -676.288597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2682 -4.2302 -1.9373 4.8225

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2620 -92.8772 -101.0996 -3.4417 -3.1643 0.3925

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