GENERAL INFO

Title: 000002009
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488
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: -747.547701664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.3638 0.4628 1.4856 10.4800

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.8373 -84.0906 -73.6666 -3.8768 2.5834 -6.3900

JOB |

Energies

Energy Value Units
SCF Done: -747.547652098 Eh
Zero-point correction 0.298183 Eh
Thermal correction to Energy 0.315665 Eh
Thermal correction to Enthalpy 0.316609 Eh
Thermal correction to Gibbs Free Energy 0.252817 Eh
Sum of electronic and zero-point Energies -747.249469 Eh
Sum of electronic and thermal Energies -747.231987 Eh
Sum of electronic and thermal Enthalpies -747.231043 Eh
Sum of electronic and thermal Free Energies -747.294835 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5469 1.2266 -0.8551 8.6767

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.8607 -71.0334 -86.8929 -0.1392 2.1253 2.5000

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