GENERAL INFO

Title: 000088397
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56512
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: -479.165693903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3554 -1.3318 0.8356 2.8319

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0377 -62.1295 -61.3372 -2.2175 5.3387 1.8635

JOB |

Energies

Energy Value Units
SCF Done: -479.165714171 Eh
Zero-point correction 0.198106 Eh
Thermal correction to Energy 0.207970 Eh
Thermal correction to Enthalpy 0.208914 Eh
Thermal correction to Gibbs Free Energy 0.162412 Eh
Sum of electronic and zero-point Energies -478.967608 Eh
Sum of electronic and thermal Energies -478.957744 Eh
Sum of electronic and thermal Enthalpies -478.956800 Eh
Sum of electronic and thermal Free Energies -479.003303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3456 -1.3632 -0.8129 2.8322

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8056 -62.3499 -61.5135 2.6569 5.2243 -1.8561

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