GENERAL INFO

Title: 000137887
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70650
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 11 N 1 O 1
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: -402.810355608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7421 -0.6818 0.0018 4.7908

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9582 -47.9219 -53.1437 -0.3010 -0.0037 -0.0017

JOB |

Energies

Energy Value Units
SCF Done: -402.810355482 Eh
Zero-point correction 0.172907 Eh
Thermal correction to Energy 0.180332 Eh
Thermal correction to Enthalpy 0.181277 Eh
Thermal correction to Gibbs Free Energy 0.141197 Eh
Sum of electronic and zero-point Energies -402.637448 Eh
Sum of electronic and thermal Energies -402.630023 Eh
Sum of electronic and thermal Enthalpies -402.629079 Eh
Sum of electronic and thermal Free Energies -402.669158 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7198 -0.8223 0.0002 4.7909

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3354 -47.9198 -53.1437 0.2668 -0.0003 0.0006

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