GENERAL INFO

Title: 000294332
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190064
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H19NO5
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: -898.412669413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7221 0.4012 -0.5767 1.0075

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4509 -103.1826 -105.3490 -12.4005 -4.6491 -7.6638

JOB |

Energies

Energy Value Units
SCF Done: -898.412653881 Eh
Zero-point correction 0.303179 Eh
Thermal correction to Energy 0.322558 Eh
Thermal correction to Enthalpy 0.323502 Eh
Thermal correction to Gibbs Free Energy 0.253132 Eh
Sum of electronic and zero-point Energies -898.109475 Eh
Sum of electronic and thermal Energies -898.090096 Eh
Sum of electronic and thermal Enthalpies -898.089152 Eh
Sum of electronic and thermal Free Energies -898.159522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8001 0.5076 -0.3430 1.0077

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9711 -96.4739 -111.3115 -9.2008 -8.7927 -4.6719

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