GENERAL INFO

Title: 000003291
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2030
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: -477.974962133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2203 -1.3189 0.4848 2.6276

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0182 -68.3960 -57.6971 9.9593 0.5484 -0.7082

JOB |

Energies

Energy Value Units
SCF Done: -477.974963734 Eh
Zero-point correction 0.172779 Eh
Thermal correction to Energy 0.183029 Eh
Thermal correction to Enthalpy 0.183973 Eh
Thermal correction to Gibbs Free Energy 0.136954 Eh
Sum of electronic and zero-point Energies -477.802185 Eh
Sum of electronic and thermal Energies -477.791934 Eh
Sum of electronic and thermal Enthalpies -477.790990 Eh
Sum of electronic and thermal Free Energies -477.838010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3212 -1.1252 0.4997 2.6275

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1175 -69.7502 -57.7106 9.5505 -0.6084 0.7645

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