GENERAL INFO

Title: 000088285
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56668
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 N 1 O 5
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: -1013.72470493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0632 -1.1684 -1.3084 1.7553

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9841 -122.0302 -120.2651 0.9215 6.3203 0.6309

JOB |

Energies

Energy Value Units
SCF Done: -1013.72461193 Eh
Zero-point correction 0.341187 Eh
Thermal correction to Energy 0.362493 Eh
Thermal correction to Enthalpy 0.363437 Eh
Thermal correction to Gibbs Free Energy 0.289663 Eh
Sum of electronic and zero-point Energies -1013.383425 Eh
Sum of electronic and thermal Energies -1013.362119 Eh
Sum of electronic and thermal Enthalpies -1013.361174 Eh
Sum of electronic and thermal Free Energies -1013.434949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0404 -1.4269 -1.0219 1.7556

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6377 -121.4952 -120.9186 2.2610 5.6522 1.0247

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