GENERAL INFO

Title: 000137909
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70633
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 9 N 1 O 1
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: -287.366849469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5872 0.4169 -0.0003 0.7201

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.3382 -37.8974 -37.5065 -1.2913 -0.0027 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -287.366838036 Eh
Zero-point correction 0.125332 Eh
Thermal correction to Energy 0.133506 Eh
Thermal correction to Enthalpy 0.134450 Eh
Thermal correction to Gibbs Free Energy 0.092631 Eh
Sum of electronic and zero-point Energies -287.241506 Eh
Sum of electronic and thermal Energies -287.233332 Eh
Sum of electronic and thermal Enthalpies -287.232388 Eh
Sum of electronic and thermal Free Energies -287.274207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6067 0.3880 -0.0005 0.7202

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.2123 -38.0308 -37.5065 -0.8560 -0.0014 0.0004

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