GENERAL INFO

Title: 000286642
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185412
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: -479.131338479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8540 -0.0725 1.7797 2.5710

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4397 -60.4948 -62.7486 0.5234 -4.3964 0.5265

JOB |

Energies

Energy Value Units
SCF Done: -479.131391327 Eh
Zero-point correction 0.194605 Eh
Thermal correction to Energy 0.205510 Eh
Thermal correction to Enthalpy 0.206454 Eh
Thermal correction to Gibbs Free Energy 0.158138 Eh
Sum of electronic and zero-point Energies -478.936786 Eh
Sum of electronic and thermal Energies -478.925881 Eh
Sum of electronic and thermal Enthalpies -478.924937 Eh
Sum of electronic and thermal Free Energies -478.973253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4183 -1.9551 -0.8798 2.5707

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7449 -63.5124 -61.6718 2.5088 1.4939 -2.0395

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