GENERAL INFO

Title: 000068951
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42941
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: -748.105981792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7142 -0.3019 2.0748 2.2149

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2387 -91.9044 -94.8837 -2.1531 13.7027 -8.9154

JOB |

Energies

Energy Value Units
SCF Done: -748.105980421 Eh
Zero-point correction 0.292711 Eh
Thermal correction to Energy 0.310557 Eh
Thermal correction to Enthalpy 0.311502 Eh
Thermal correction to Gibbs Free Energy 0.245397 Eh
Sum of electronic and zero-point Energies -747.813269 Eh
Sum of electronic and thermal Energies -747.795423 Eh
Sum of electronic and thermal Enthalpies -747.794479 Eh
Sum of electronic and thermal Free Energies -747.860583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3312 1.6725 1.4127 2.2142

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2046 -103.7467 -88.6137 10.0819 9.9200 0.0338

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