GENERAL INFO

Title: 000236108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136675
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: -477.975605964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2101 0.5887 0.0009 1.3457

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1604 -74.3295 -57.4251 -9.4058 0.0579 0.1564

JOB |

Energies

Energy Value Units
SCF Done: -477.975591689 Eh
Zero-point correction 0.172821 Eh
Thermal correction to Energy 0.183074 Eh
Thermal correction to Enthalpy 0.184019 Eh
Thermal correction to Gibbs Free Energy 0.137103 Eh
Sum of electronic and zero-point Energies -477.802771 Eh
Sum of electronic and thermal Energies -477.792517 Eh
Sum of electronic and thermal Enthalpies -477.791573 Eh
Sum of electronic and thermal Free Energies -477.838489 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2563 0.4817 0.0025 1.3455

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5432 -75.8000 -57.4237 -7.3684 -0.0024 -0.0045

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