GENERAL INFO

Title: 000089296
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58169
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 21 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: -749.291691436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6416 -1.9640 1.3934 2.4921

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8083 -96.3595 -96.8936 -9.0469 -0.7815 3.5057

JOB |

Energies

Energy Value Units
SCF Done: -749.291683380 Eh
Zero-point correction 0.313788 Eh
Thermal correction to Energy 0.332460 Eh
Thermal correction to Enthalpy 0.333405 Eh
Thermal correction to Gibbs Free Energy 0.264847 Eh
Sum of electronic and zero-point Energies -748.977895 Eh
Sum of electronic and thermal Energies -748.959223 Eh
Sum of electronic and thermal Enthalpies -748.958279 Eh
Sum of electronic and thermal Free Energies -749.026836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6269 1.9290 -1.4479 2.4921

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5282 -96.5136 -97.0191 9.3246 0.5972 3.3241

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