GENERAL INFO

Title: 000127439
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66623
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -438.686392415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0897 2.2750 0.1277 3.0917

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.2629 -51.7731 -54.6264 6.6280 -0.6339 -0.0116

JOB |

Energies

Energy Value Units
SCF Done: -438.686412799 Eh
Zero-point correction 0.145929 Eh
Thermal correction to Energy 0.154429 Eh
Thermal correction to Enthalpy 0.155373 Eh
Thermal correction to Gibbs Free Energy 0.112619 Eh
Sum of electronic and zero-point Energies -438.540484 Eh
Sum of electronic and thermal Energies -438.531984 Eh
Sum of electronic and thermal Enthalpies -438.531040 Eh
Sum of electronic and thermal Free Energies -438.573794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9933 -2.3602 0.1198 3.0916

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.7632 -52.5367 -54.6335 6.5829 0.5811 -0.0605

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