GENERAL INFO

Title: 000037993
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25194
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -648.759005259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6164 3.0976 2.1670 4.5974

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6252 -94.5904 -76.6478 7.9357 1.5679 0.8162

JOB |

Energies

Energy Value Units
SCF Done: -648.759012127 Eh
Zero-point correction 0.241024 Eh
Thermal correction to Energy 0.256579 Eh
Thermal correction to Enthalpy 0.257523 Eh
Thermal correction to Gibbs Free Energy 0.195043 Eh
Sum of electronic and zero-point Energies -648.517989 Eh
Sum of electronic and thermal Energies -648.502433 Eh
Sum of electronic and thermal Enthalpies -648.501489 Eh
Sum of electronic and thermal Free Energies -648.563969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2163 1.7998 2.7480 4.5973

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8409 -91.2485 -78.1241 10.1463 4.7370 -3.9955

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