GENERAL INFO

Title: 000289692
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183193
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: -477.871688091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3369 1.5544 -1.3448 2.4519

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.1228 -61.2364 -59.5452 -0.2730 2.0157 4.4922

JOB |

Energies

Energy Value Units
SCF Done: -477.871683861 Eh
Zero-point correction 0.169686 Eh
Thermal correction to Energy 0.181551 Eh
Thermal correction to Enthalpy 0.182496 Eh
Thermal correction to Gibbs Free Energy 0.129381 Eh
Sum of electronic and zero-point Energies -477.701998 Eh
Sum of electronic and thermal Energies -477.690132 Eh
Sum of electronic and thermal Enthalpies -477.689188 Eh
Sum of electronic and thermal Free Energies -477.742303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4564 0.9178 -1.7461 2.4520

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7654 -58.0629 -62.5908 1.3407 0.9882 4.0865

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