GENERAL INFO

Title: 000000002
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5392
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 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: -708.297973079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.3587 0.9468 -1.9675 10.5863

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9585 -67.8310 -74.1452 0.6736 2.2502 3.9304

JOB |

Energies

Energy Value Units
SCF Done: -708.297959835 Eh
Zero-point correction 0.270738 Eh
Thermal correction to Energy 0.287518 Eh
Thermal correction to Enthalpy 0.288462 Eh
Thermal correction to Gibbs Free Energy 0.225110 Eh
Sum of electronic and zero-point Energies -708.027222 Eh
Sum of electronic and thermal Energies -708.010442 Eh
Sum of electronic and thermal Enthalpies -708.009498 Eh
Sum of electronic and thermal Free Energies -708.072850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.3182 0.8121 1.4741 10.4545

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7309 -68.7531 -73.0270 0.3560 3.1645 -4.4818

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