GENERAL INFO

Title: 000092404
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60004
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: -516.108520801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8631 -2.5927 0.1314 3.8648

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6778 -62.1319 -62.5019 -4.3174 -1.2612 2.1970

JOB |

Energies

Energy Value Units
SCF Done: -516.108520557 Eh
Zero-point correction 0.190432 Eh
Thermal correction to Energy 0.202630 Eh
Thermal correction to Enthalpy 0.203575 Eh
Thermal correction to Gibbs Free Energy 0.151074 Eh
Sum of electronic and zero-point Energies -515.918089 Eh
Sum of electronic and thermal Energies -515.905890 Eh
Sum of electronic and thermal Enthalpies -515.904946 Eh
Sum of electronic and thermal Free Energies -515.957446 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9678 2.4641 0.2384 3.8648

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5979 -61.7001 -62.4397 -4.2356 0.9996 -2.3963

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