GENERAL INFO

Title: 000051772
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32148
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -747.533536612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
19.6098 2.1976 1.8862 19.8225

Quadrupole moment

XX YY ZZ XY XZ YZ
-11.1553 -70.5749 -86.2984 7.8961 -7.9476 -1.0604

JOB |

Energies

Energy Value Units
SCF Done: -747.533473475 Eh
Zero-point correction 0.297912 Eh
Thermal correction to Energy 0.315014 Eh
Thermal correction to Enthalpy 0.315958 Eh
Thermal correction to Gibbs Free Energy 0.250118 Eh
Sum of electronic and zero-point Energies -747.235562 Eh
Sum of electronic and thermal Energies -747.218460 Eh
Sum of electronic and thermal Enthalpies -747.217516 Eh
Sum of electronic and thermal Free Energies -747.283356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-19.0079 2.3399 -2.0931 19.2655

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.1984 -71.4372 -85.9303 -5.8258 -7.1105 3.3232

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