GENERAL INFO

Title: 000247620
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149843
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H11NO2
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: -477.924511037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0937 2.5278 -0.0002 2.7543

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.8616 -63.3990 -60.0346 -2.4863 -0.0009 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -477.924509091 Eh
Zero-point correction 0.172195 Eh
Thermal correction to Energy 0.182654 Eh
Thermal correction to Enthalpy 0.183599 Eh
Thermal correction to Gibbs Free Energy 0.134965 Eh
Sum of electronic and zero-point Energies -477.752314 Eh
Sum of electronic and thermal Energies -477.741855 Eh
Sum of electronic and thermal Enthalpies -477.740910 Eh
Sum of electronic and thermal Free Energies -477.789544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0191 -2.5589 0.0002 2.7544

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.4845 -63.6070 -60.0347 1.7037 0.0008 -0.0003

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