GENERAL INFO

Title: 000279656
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175248
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: -898.410176883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5973 2.8453 -0.6212 2.9729

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2290 -100.9522 -112.1496 -4.3569 14.3195 2.2546

JOB |

Energies

Energy Value Units
SCF Done: -898.410330670 Eh
Zero-point correction 0.300021 Eh
Thermal correction to Energy 0.320383 Eh
Thermal correction to Enthalpy 0.321327 Eh
Thermal correction to Gibbs Free Energy 0.250767 Eh
Sum of electronic and zero-point Energies -898.110309 Eh
Sum of electronic and thermal Energies -898.089948 Eh
Sum of electronic and thermal Enthalpies -898.089004 Eh
Sum of electronic and thermal Free Energies -898.159564 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8111 2.8576 0.1382 2.9737

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4676 -103.8607 -110.7148 6.4565 13.2039 -5.1261

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