GENERAL INFO

Title: 000151045
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99520
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: -401.807137870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5394 1.1296 1.8375 2.2234

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.5035 -48.3749 -54.5818 0.5630 0.6663 -3.6435

JOB |

Energies

Energy Value Units
SCF Done: -401.807101542 Eh
Zero-point correction 0.159051 Eh
Thermal correction to Energy 0.168795 Eh
Thermal correction to Enthalpy 0.169739 Eh
Thermal correction to Gibbs Free Energy 0.124132 Eh
Sum of electronic and zero-point Energies -401.648050 Eh
Sum of electronic and thermal Energies -401.638306 Eh
Sum of electronic and thermal Enthalpies -401.637362 Eh
Sum of electronic and thermal Free Energies -401.682970 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4968 1.1303 -1.8492 2.2235

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.5186 -48.3182 -54.8012 -0.1872 0.7687 3.6214

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