GENERAL INFO

Title: 000089020
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56070
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: -362.567171955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3760 -2.0183 0.4038 2.0923

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.2757 -46.1876 -44.9454 0.7220 -1.9203 -0.4264

JOB |

Energies

Energy Value Units
SCF Done: -362.567194071 Eh
Zero-point correction 0.131692 Eh
Thermal correction to Energy 0.140636 Eh
Thermal correction to Enthalpy 0.141580 Eh
Thermal correction to Gibbs Free Energy 0.098124 Eh
Sum of electronic and zero-point Energies -362.435502 Eh
Sum of electronic and thermal Energies -362.426558 Eh
Sum of electronic and thermal Enthalpies -362.425614 Eh
Sum of electronic and thermal Free Energies -362.469070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3015 2.0066 0.5099 2.0923

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.1740 -46.5581 -45.0185 0.1077 1.7378 0.1560

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