GENERAL INFO

Title: 000010355
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7662
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 11 N 1 O 2
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: -477.916182197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3942 -0.7012 0.7390 2.6019

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6061 -55.2017 -61.5341 -7.2334 -1.1935 0.0934

JOB |

Energies

Energy Value Units
SCF Done: -477.916178842 Eh
Zero-point correction 0.172445 Eh
Thermal correction to Energy 0.182333 Eh
Thermal correction to Enthalpy 0.183277 Eh
Thermal correction to Gibbs Free Energy 0.137317 Eh
Sum of electronic and zero-point Energies -477.743733 Eh
Sum of electronic and thermal Energies -477.733846 Eh
Sum of electronic and thermal Enthalpies -477.732902 Eh
Sum of electronic and thermal Free Energies -477.778862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3687 -0.6919 0.8246 2.6018

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7683 -55.3920 -61.5914 -7.4617 -0.7685 0.1092

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