GENERAL INFO

Title: 000219611
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128751
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: -477.914293238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0429 3.8550 -0.6263 5.6212

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4261 -62.4936 -60.1596 -7.3493 3.2603 0.8120

JOB |

Energies

Energy Value Units
SCF Done: -477.914289970 Eh
Zero-point correction 0.169852 Eh
Thermal correction to Energy 0.181679 Eh
Thermal correction to Enthalpy 0.182623 Eh
Thermal correction to Gibbs Free Energy 0.130711 Eh
Sum of electronic and zero-point Energies -477.744438 Eh
Sum of electronic and thermal Energies -477.732611 Eh
Sum of electronic and thermal Enthalpies -477.731667 Eh
Sum of electronic and thermal Free Energies -477.783579 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3995 3.9191 -2.1629 5.6209

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0640 -65.1497 -61.6844 8.4566 -2.4359 3.2867

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