GENERAL INFO

Title: 000124510
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90753
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 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: -363.723419068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4436 1.2116 0.2902 2.7428

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.0257 -43.5311 -42.7740 2.6523 -4.1193 -2.8170

JOB |

Energies

Energy Value Units
SCF Done: -363.723431312 Eh
Zero-point correction 0.153817 Eh
Thermal correction to Energy 0.163400 Eh
Thermal correction to Enthalpy 0.164344 Eh
Thermal correction to Gibbs Free Energy 0.119381 Eh
Sum of electronic and zero-point Energies -363.569615 Eh
Sum of electronic and thermal Energies -363.560032 Eh
Sum of electronic and thermal Enthalpies -363.559087 Eh
Sum of electronic and thermal Free Energies -363.604051 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3632 -1.3914 -0.0564 2.7429

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.7226 -44.5864 -42.2953 -1.6134 4.3359 -2.2962

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