GENERAL INFO

Title: 000139968
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74065
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 N 1 O 4
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: -861.324164617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9356 -1.2027 -0.2712 3.1840

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5678 -107.0016 -113.0078 20.3376 -8.9835 -8.0242

JOB |

Energies

Energy Value Units
SCF Done: -861.324178235 Eh
Zero-point correction 0.304092 Eh
Thermal correction to Energy 0.323702 Eh
Thermal correction to Enthalpy 0.324646 Eh
Thermal correction to Gibbs Free Energy 0.253784 Eh
Sum of electronic and zero-point Energies -861.020086 Eh
Sum of electronic and thermal Energies -861.000476 Eh
Sum of electronic and thermal Enthalpies -860.999532 Eh
Sum of electronic and thermal Free Energies -861.070394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9241 1.2020 -0.3721 3.1834

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0902 -106.7172 -113.3635 20.7838 8.3469 8.2068

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