GENERAL INFO

Title: 000012333
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12842
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: -401.749624965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0134 4.0335 1.0002 4.1557

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.5117 -54.0105 -52.3723 -0.0129 -0.0261 -0.1397

JOB |

Energies

Energy Value Units
SCF Done: -401.749617765 Eh
Zero-point correction 0.159477 Eh
Thermal correction to Energy 0.169240 Eh
Thermal correction to Enthalpy 0.170184 Eh
Thermal correction to Gibbs Free Energy 0.123925 Eh
Sum of electronic and zero-point Energies -401.590141 Eh
Sum of electronic and thermal Energies -401.580377 Eh
Sum of electronic and thermal Enthalpies -401.579433 Eh
Sum of electronic and thermal Free Energies -401.625693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0035 -4.0965 -0.6984 4.1556

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.5119 -54.1178 -52.3092 -0.0134 0.0171 0.1266

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