GENERAL INFO

Title: 000038622
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24784
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: -479.124098169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2346 -2.7929 0.5699 3.6220

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6981 -67.6725 -61.5465 6.9018 5.2617 -4.7851

JOB |

Energies

Energy Value Units
SCF Done: -479.124060846 Eh
Zero-point correction 0.192874 Eh
Thermal correction to Energy 0.204869 Eh
Thermal correction to Enthalpy 0.205813 Eh
Thermal correction to Gibbs Free Energy 0.154130 Eh
Sum of electronic and zero-point Energies -478.931187 Eh
Sum of electronic and thermal Energies -478.919192 Eh
Sum of electronic and thermal Enthalpies -478.918248 Eh
Sum of electronic and thermal Free Energies -478.969931 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3722 2.5473 1.0024 3.6222

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.7751 -68.3143 -60.4490 8.7939 -3.8961 3.0698

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