GENERAL INFO

Title: 000223418
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131838
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H13NO2
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: -479.121159618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6298 3.5533 -0.4907 5.1031

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6280 -62.2266 -60.9675 -3.9474 4.7377 2.3281

JOB |

Energies

Energy Value Units
SCF Done: -479.121149977 Eh
Zero-point correction 0.192491 Eh
Thermal correction to Energy 0.204563 Eh
Thermal correction to Enthalpy 0.205507 Eh
Thermal correction to Gibbs Free Energy 0.153099 Eh
Sum of electronic and zero-point Energies -478.928659 Eh
Sum of electronic and thermal Energies -478.916587 Eh
Sum of electronic and thermal Enthalpies -478.915643 Eh
Sum of electronic and thermal Free Energies -478.968051 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1170 1.9967 2.2600 5.1034

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0997 -62.0863 -60.6775 -5.3017 -0.5796 -1.0790

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