GENERAL INFO

Title: 000010026
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7898
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 11 N 1 O 2
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: -401.736506983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1091 -1.1063 -0.0097 3.3001

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9043 -50.3820 -47.3012 -2.6559 -0.0713 -0.0070

JOB |

Energies

Energy Value Units
SCF Done: -401.736507083 Eh
Zero-point correction 0.157935 Eh
Thermal correction to Energy 0.167416 Eh
Thermal correction to Enthalpy 0.168360 Eh
Thermal correction to Gibbs Free Energy 0.122791 Eh
Sum of electronic and zero-point Energies -401.578572 Eh
Sum of electronic and thermal Energies -401.569091 Eh
Sum of electronic and thermal Enthalpies -401.568147 Eh
Sum of electronic and thermal Free Energies -401.613716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1117 -1.0990 0.0020 3.3001

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6062 -50.3767 -47.3008 -2.7650 0.0028 0.0050

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