GENERAL INFO

Title: 000072259
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45966
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 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: -516.197788846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2559 -2.3917 0.8766 3.4026

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8510 -65.6482 -57.5969 -4.1668 -1.9143 3.7862

JOB |

Energies

Energy Value Units
SCF Done: -516.197705512 Eh
Zero-point correction 0.195659 Eh
Thermal correction to Energy 0.205953 Eh
Thermal correction to Enthalpy 0.206897 Eh
Thermal correction to Gibbs Free Energy 0.160706 Eh
Sum of electronic and zero-point Energies -516.002047 Eh
Sum of electronic and thermal Energies -515.991752 Eh
Sum of electronic and thermal Enthalpies -515.990808 Eh
Sum of electronic and thermal Free Energies -516.037000 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1329 2.5625 0.6784 3.4024

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2643 -66.4402 -57.1596 -3.8893 2.6384 -2.8481

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