GENERAL INFO

Title: 000228897
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142001
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: -477.910947903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1383 -0.6373 4.5182 4.5651

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.8662 -63.4583 -57.2277 2.4884 -10.4214 -1.3324

JOB |

Energies

Energy Value Units
SCF Done: -477.910968800 Eh
Zero-point correction 0.173253 Eh
Thermal correction to Energy 0.183086 Eh
Thermal correction to Enthalpy 0.184030 Eh
Thermal correction to Gibbs Free Energy 0.137063 Eh
Sum of electronic and zero-point Energies -477.737716 Eh
Sum of electronic and thermal Energies -477.727883 Eh
Sum of electronic and thermal Enthalpies -477.726939 Eh
Sum of electronic and thermal Free Energies -477.773906 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3884 -3.1363 -3.2944 4.5652

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.6863 -60.1924 -63.2489 -8.2149 -5.5256 1.8693

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