GENERAL INFO

Title: 000079808
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51054
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 23 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: -749.457584961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0017 -0.9129 0.8426 1.2423

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9880 -94.1119 -91.4867 -0.0029 0.0442 2.5797

JOB |

Energies

Energy Value Units
SCF Done: -749.457560026 Eh
Zero-point correction 0.328983 Eh
Thermal correction to Energy 0.349485 Eh
Thermal correction to Enthalpy 0.350429 Eh
Thermal correction to Gibbs Free Energy 0.274640 Eh
Sum of electronic and zero-point Energies -749.128577 Eh
Sum of electronic and thermal Energies -749.108075 Eh
Sum of electronic and thermal Enthalpies -749.107131 Eh
Sum of electronic and thermal Free Energies -749.182920 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 -0.8442 0.9113 1.2422

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9890 -93.7211 -91.9327 0.0034 0.0217 2.7804

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