GENERAL INFO

Title: 000151013
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99550
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: -401.818269673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4940 2.0632 0.2304 2.1340

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.0654 -51.7490 -51.3758 4.8121 -1.6483 0.1147

JOB |

Energies

Energy Value Units
SCF Done: -401.818274638 Eh
Zero-point correction 0.159470 Eh
Thermal correction to Energy 0.169867 Eh
Thermal correction to Enthalpy 0.170811 Eh
Thermal correction to Gibbs Free Energy 0.123493 Eh
Sum of electronic and zero-point Energies -401.658805 Eh
Sum of electronic and thermal Energies -401.648408 Eh
Sum of electronic and thermal Enthalpies -401.647463 Eh
Sum of electronic and thermal Free Energies -401.694782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4609 -2.0517 0.3632 2.1340

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.9820 -52.1448 -51.3854 4.8601 1.3375 0.0176

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