GENERAL INFO

Title: 000014074
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9573
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: -287.348215289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2756 -1.1537 -0.4147 1.7692

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.7485 -34.2116 -39.5329 4.9788 -4.2671 0.6054

JOB |

Energies

Energy Value Units
SCF Done: -287.348220429 Eh
Zero-point correction 0.127704 Eh
Thermal correction to Energy 0.134718 Eh
Thermal correction to Enthalpy 0.135662 Eh
Thermal correction to Gibbs Free Energy 0.096784 Eh
Sum of electronic and zero-point Energies -287.220516 Eh
Sum of electronic and thermal Energies -287.213502 Eh
Sum of electronic and thermal Enthalpies -287.212558 Eh
Sum of electronic and thermal Free Energies -287.251436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2694 -1.1996 0.2817 1.7691

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.6178 -34.2897 -39.5571 -4.4371 -4.8098 0.1052

Report data Creative Commons License
This HTML file Creative Commons License