GENERAL INFO

Title: 000012253
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6513
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: -287.446153231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8363 2.2852 -3.2874 4.0901

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.1891 -37.4052 -42.1684 1.5396 -3.3077 1.4272

JOB |

Energies

Energy Value Units
SCF Done: -287.446137366 Eh
Zero-point correction 0.128269 Eh
Thermal correction to Energy 0.135945 Eh
Thermal correction to Enthalpy 0.136889 Eh
Thermal correction to Gibbs Free Energy 0.095727 Eh
Sum of electronic and zero-point Energies -287.317869 Eh
Sum of electronic and thermal Energies -287.310192 Eh
Sum of electronic and thermal Enthalpies -287.309248 Eh
Sum of electronic and thermal Free Energies -287.350410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2355 -3.8663 -0.5047 4.0901

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.0826 -39.9620 -37.3901 -4.1175 0.6705 -0.0470

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