GENERAL INFO

Title: 000082029
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52522
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: -401.725846662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2351 -0.0002 -3.7247 3.9241

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7227 -42.1653 -53.8987 0.0008 7.1817 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -401.725867114 Eh
Zero-point correction 0.162785 Eh
Thermal correction to Energy 0.170533 Eh
Thermal correction to Enthalpy 0.171477 Eh
Thermal correction to Gibbs Free Energy 0.131448 Eh
Sum of electronic and zero-point Energies -401.563082 Eh
Sum of electronic and thermal Energies -401.555334 Eh
Sum of electronic and thermal Enthalpies -401.554390 Eh
Sum of electronic and thermal Free Energies -401.594419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4280 0.0000 -3.6550 3.9240

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.0133 -42.1653 -54.7499 0.0000 7.0126 0.0000

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