GENERAL INFO

Title: 000231225
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140255
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: -479.124280796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9656 -1.7386 -0.3555 2.0203

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3966 -60.8349 -62.1054 7.9662 4.5483 1.2741

JOB |

Energies

Energy Value Units
SCF Done: -479.124305997 Eh
Zero-point correction 0.195354 Eh
Thermal correction to Energy 0.206455 Eh
Thermal correction to Enthalpy 0.207399 Eh
Thermal correction to Gibbs Free Energy 0.158385 Eh
Sum of electronic and zero-point Energies -478.928952 Eh
Sum of electronic and thermal Energies -478.917851 Eh
Sum of electronic and thermal Enthalpies -478.916907 Eh
Sum of electronic and thermal Free Energies -478.965921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7272 -1.7436 0.7161 2.0203

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4109 -60.8872 -62.5270 8.4911 1.5783 1.5127

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