GENERAL INFO

Title: 000142882
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76036
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 9 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: -362.564885114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4149 -5.4461 -0.0079 5.4619

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.7309 -43.9545 -43.1709 6.1335 0.0444 -0.0031

JOB |

Energies

Energy Value Units
SCF Done: -362.564890117 Eh
Zero-point correction 0.131704 Eh
Thermal correction to Energy 0.139567 Eh
Thermal correction to Enthalpy 0.140511 Eh
Thermal correction to Gibbs Free Energy 0.099139 Eh
Sum of electronic and zero-point Energies -362.433186 Eh
Sum of electronic and thermal Energies -362.425323 Eh
Sum of electronic and thermal Enthalpies -362.424379 Eh
Sum of electronic and thermal Free Energies -362.465751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5356 -5.4356 0.0010 5.4619

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.4026 -44.7524 -43.1709 6.1272 0.0367 0.0011

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