GENERAL INFO

Title: 000007618
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4250
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: -517.350812046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9073 -0.5526 1.2888 1.6702

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4787 -63.7225 -59.3531 -4.1042 -8.9737 -8.9909

JOB |

Energies

Energy Value Units
SCF Done: -517.350795114 Eh
Zero-point correction 0.213902 Eh
Thermal correction to Energy 0.227247 Eh
Thermal correction to Enthalpy 0.228191 Eh
Thermal correction to Gibbs Free Energy 0.172704 Eh
Sum of electronic and zero-point Energies -517.136893 Eh
Sum of electronic and thermal Energies -517.123548 Eh
Sum of electronic and thermal Enthalpies -517.122604 Eh
Sum of electronic and thermal Free Energies -517.178091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4923 0.9539 -1.2793 1.6700

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1979 -66.8281 -59.4862 -3.8205 -8.3891 -9.6555

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