GENERAL INFO

Title: 000200760
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119958
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 23 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: -675.377489161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3247 -1.0166 2.6710 2.8763

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4045 -92.0876 -97.3018 -0.5285 -5.4448 -0.4259

JOB |

Energies

Energy Value Units
SCF Done: -675.377453055 Eh
Zero-point correction 0.335788 Eh
Thermal correction to Energy 0.353197 Eh
Thermal correction to Enthalpy 0.354141 Eh
Thermal correction to Gibbs Free Energy 0.288503 Eh
Sum of electronic and zero-point Energies -675.041665 Eh
Sum of electronic and thermal Energies -675.024256 Eh
Sum of electronic and thermal Enthalpies -675.023312 Eh
Sum of electronic and thermal Free Energies -675.088950 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4402 0.0137 -2.8426 2.8765

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8763 -92.1022 -97.0073 0.3227 -5.2153 0.4440

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