GENERAL INFO

Title: 000010927
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6277
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: -287.449590546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1309 4.0037 -0.0107 4.0059

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.6181 -38.3192 -37.8776 6.8984 -0.0399 -0.0148

JOB |

Energies

Energy Value Units
SCF Done: -287.449597700 Eh
Zero-point correction 0.128519 Eh
Thermal correction to Energy 0.135158 Eh
Thermal correction to Enthalpy 0.136102 Eh
Thermal correction to Gibbs Free Energy 0.098090 Eh
Sum of electronic and zero-point Energies -287.321079 Eh
Sum of electronic and thermal Energies -287.314440 Eh
Sum of electronic and thermal Enthalpies -287.313496 Eh
Sum of electronic and thermal Free Energies -287.351507 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2309 -3.9992 -0.0096 4.0059

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.2519 -39.0951 -37.8777 6.9506 0.0336 0.0078

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