GENERAL INFO

Title: 000043871
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29086
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -610.661901846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5494 -4.1832 2.9296 5.7080

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7149 -85.0563 -69.8103 -5.0158 -2.3183 -2.7306

JOB |

Energies

Energy Value Units
SCF Done: -610.661914260 Eh
Zero-point correction 0.235694 Eh
Thermal correction to Energy 0.250735 Eh
Thermal correction to Enthalpy 0.251680 Eh
Thermal correction to Gibbs Free Energy 0.191372 Eh
Sum of electronic and zero-point Energies -610.426220 Eh
Sum of electronic and thermal Energies -610.411179 Eh
Sum of electronic and thermal Enthalpies -610.410235 Eh
Sum of electronic and thermal Free Energies -610.470542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1969 2.5560 3.9785 5.7080

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1960 -84.1953 -70.6162 -3.6241 2.6392 -3.1297

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