GENERAL INFO

Title: 000052702
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33783
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 N 2 O 3
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: -686.852457929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4438 -0.2981 -0.7227 0.8990

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5933 -85.3501 -88.2477 -8.1028 6.3972 3.6492

JOB |

Energies

Energy Value Units
SCF Done: -686.852377767 Eh
Zero-point correction 0.250538 Eh
Thermal correction to Energy 0.264421 Eh
Thermal correction to Enthalpy 0.265365 Eh
Thermal correction to Gibbs Free Energy 0.207461 Eh
Sum of electronic and zero-point Energies -686.601839 Eh
Sum of electronic and thermal Energies -686.587957 Eh
Sum of electronic and thermal Enthalpies -686.587012 Eh
Sum of electronic and thermal Free Energies -686.644917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3810 -0.2298 0.7811 0.8990

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3985 -86.1268 -86.8325 8.9324 5.9472 -3.1010

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