GENERAL INFO

Title: 000241020
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148202
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H9NO2
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: -438.694816492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2759 5.2335 0.5170 5.2663

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8150 -43.0956 -54.5807 -0.0261 -0.3462 -0.2526

JOB |

Energies

Energy Value Units
SCF Done: -438.694831447 Eh
Zero-point correction 0.142506 Eh
Thermal correction to Energy 0.152313 Eh
Thermal correction to Enthalpy 0.153257 Eh
Thermal correction to Gibbs Free Energy 0.107397 Eh
Sum of electronic and zero-point Energies -438.552326 Eh
Sum of electronic and thermal Energies -438.542519 Eh
Sum of electronic and thermal Enthalpies -438.541575 Eh
Sum of electronic and thermal Free Energies -438.587435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3598 -5.2537 0.0064 5.2660

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8307 -43.3773 -54.4070 -0.1657 -0.0110 0.0080

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