GENERAL INFO

Title: 000046335
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31306
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: -648.750787898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4825 2.2579 -0.0499 2.3094

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9101 -90.6957 -77.0170 5.8309 -1.2976 -3.6104

JOB |

Energies

Energy Value Units
SCF Done: -648.750784588 Eh
Zero-point correction 0.239800 Eh
Thermal correction to Energy 0.255812 Eh
Thermal correction to Enthalpy 0.256756 Eh
Thermal correction to Gibbs Free Energy 0.193624 Eh
Sum of electronic and zero-point Energies -648.510985 Eh
Sum of electronic and thermal Energies -648.494973 Eh
Sum of electronic and thermal Enthalpies -648.494028 Eh
Sum of electronic and thermal Free Energies -648.557161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4688 -2.2592 -0.0954 2.3093

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9277 -90.2154 -77.5342 -6.1669 0.8141 -4.3939

Report data Creative Commons License
This HTML file Creative Commons License