GENERAL INFO

Title: 000095875
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60571
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 15 N 1 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: -517.350528740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0901 -0.9337 2.1635 3.1498

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8600 -62.4874 -59.1445 -1.5141 5.1433 0.4254

JOB |

Energies

Energy Value Units
SCF Done: -517.350528072 Eh
Zero-point correction 0.214314 Eh
Thermal correction to Energy 0.228007 Eh
Thermal correction to Enthalpy 0.228952 Eh
Thermal correction to Gibbs Free Energy 0.172067 Eh
Sum of electronic and zero-point Energies -517.136214 Eh
Sum of electronic and thermal Energies -517.122521 Eh
Sum of electronic and thermal Enthalpies -517.121576 Eh
Sum of electronic and thermal Free Energies -517.178461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1017 -0.9346 2.1518 3.1498

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9344 -62.5137 -59.2278 -1.5145 5.2158 0.5007

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