GENERAL INFO

Title: 000228205
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142544
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H19NO3
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: -748.071434490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6277 1.6632 -1.7344 2.4836

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5679 -95.4578 -94.9550 8.2264 -5.7107 -2.1866

JOB |

Energies

Energy Value Units
SCF Done: -748.071414477 Eh
Zero-point correction 0.293438 Eh
Thermal correction to Energy 0.311273 Eh
Thermal correction to Enthalpy 0.312217 Eh
Thermal correction to Gibbs Free Energy 0.244654 Eh
Sum of electronic and zero-point Energies -747.777977 Eh
Sum of electronic and thermal Energies -747.760142 Eh
Sum of electronic and thermal Enthalpies -747.759198 Eh
Sum of electronic and thermal Free Energies -747.826761 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7631 1.1834 2.0456 2.4834

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7113 -96.6583 -94.4012 -6.7911 -6.2418 1.2611

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