GENERAL INFO

Title: 000111147
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88632
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 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: -400.532941701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9327 1.9896 -0.5660 5.3488

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1166 -48.6551 -47.4896 3.0179 -0.6182 0.2402

JOB |

Energies

Energy Value Units
SCF Done: -400.532949365 Eh
Zero-point correction 0.136104 Eh
Thermal correction to Energy 0.145375 Eh
Thermal correction to Enthalpy 0.146319 Eh
Thermal correction to Gibbs Free Energy 0.101065 Eh
Sum of electronic and zero-point Energies -400.396845 Eh
Sum of electronic and thermal Energies -400.387574 Eh
Sum of electronic and thermal Enthalpies -400.386630 Eh
Sum of electronic and thermal Free Energies -400.431884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8443 2.2253 -0.4366 5.3489

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3445 -49.0669 -47.4094 3.5135 -0.1341 0.0543

Report data Creative Commons License
This HTML file Creative Commons License