GENERAL INFO

Title: 000283943
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177880
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: -479.139777375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4078 -1.1117 0.3159 3.5984

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0806 -53.1203 -59.8448 -6.8508 -3.3801 -0.2805

JOB |

Energies

Energy Value Units
SCF Done: -479.139773619 Eh
Zero-point correction 0.195821 Eh
Thermal correction to Energy 0.206297 Eh
Thermal correction to Enthalpy 0.207241 Eh
Thermal correction to Gibbs Free Energy 0.160444 Eh
Sum of electronic and zero-point Energies -478.943953 Eh
Sum of electronic and thermal Energies -478.933477 Eh
Sum of electronic and thermal Enthalpies -478.932533 Eh
Sum of electronic and thermal Free Energies -478.979329 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4752 -0.8756 0.3306 3.5990

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4339 -54.1295 -59.8653 -8.3836 -3.4021 -0.5635

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