GENERAL INFO

Title: 000097735
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62489
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 13 N 1 O 2
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: -479.140881128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4119 0.1324 -1.3719 1.4385

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0423 -58.0763 -65.2768 1.1240 -5.9671 1.4594

JOB |

Energies

Energy Value Units
SCF Done: -479.140860657 Eh
Zero-point correction 0.195577 Eh
Thermal correction to Energy 0.206433 Eh
Thermal correction to Enthalpy 0.207378 Eh
Thermal correction to Gibbs Free Energy 0.159041 Eh
Sum of electronic and zero-point Energies -478.945284 Eh
Sum of electronic and thermal Energies -478.934427 Eh
Sum of electronic and thermal Enthalpies -478.933483 Eh
Sum of electronic and thermal Free Energies -478.981819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4368 0.5537 1.2538 1.4385

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6977 -60.5001 -63.1550 -2.8891 -5.0100 -3.8668

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