GENERAL INFO

Title: 000242154
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146246
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: -477.964312393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0692 0.7092 -0.0419 3.1504

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2645 -70.0172 -57.2722 7.7345 -0.1610 0.1404

JOB |

Energies

Energy Value Units
SCF Done: -477.964315006 Eh
Zero-point correction 0.172902 Eh
Thermal correction to Energy 0.182464 Eh
Thermal correction to Enthalpy 0.183408 Eh
Thermal correction to Gibbs Free Energy 0.137499 Eh
Sum of electronic and zero-point Energies -477.791413 Eh
Sum of electronic and thermal Energies -477.781851 Eh
Sum of electronic and thermal Enthalpies -477.780907 Eh
Sum of electronic and thermal Free Energies -477.826816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1024 -0.5482 0.0022 3.1504

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2822 -70.7829 -57.2717 -6.8329 0.0004 0.0031

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