GENERAL INFO

Title: 000001182
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1074
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: -401.831150892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2820 0.8451 0.7124 1.1407

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.1499 -47.8597 -51.4327 0.8496 3.5873 -1.9802

JOB |

Energies

Energy Value Units
SCF Done: -401.831135491 Eh
Zero-point correction 0.160121 Eh
Thermal correction to Energy 0.169990 Eh
Thermal correction to Enthalpy 0.170934 Eh
Thermal correction to Gibbs Free Energy 0.125211 Eh
Sum of electronic and zero-point Energies -401.671015 Eh
Sum of electronic and thermal Energies -401.661145 Eh
Sum of electronic and thermal Enthalpies -401.660201 Eh
Sum of electronic and thermal Free Energies -401.705925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4475 -0.7632 -0.7196 1.1404

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.2307 -47.7772 -52.5641 -0.3375 -2.8127 -2.2246

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