GENERAL INFO

Title: 000263164
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167867
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: -479.139979469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1297 -1.8471 -0.0612 4.5244

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2754 -63.2571 -60.4106 -11.3279 -2.0926 -2.9490

JOB |

Energies

Energy Value Units
SCF Done: -479.139988988 Eh
Zero-point correction 0.196380 Eh
Thermal correction to Energy 0.207197 Eh
Thermal correction to Enthalpy 0.208141 Eh
Thermal correction to Gibbs Free Energy 0.158354 Eh
Sum of electronic and zero-point Energies -478.943609 Eh
Sum of electronic and thermal Energies -478.932792 Eh
Sum of electronic and thermal Enthalpies -478.931848 Eh
Sum of electronic and thermal Free Energies -478.981635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1295 1.8006 -0.4217 4.5247

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4531 -63.5512 -59.7707 11.6336 0.7871 -1.6663

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