GENERAL INFO

Title: 000068147
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40621
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 13 N 1 O 1
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: -403.967905872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0332 1.3429 -0.9733 1.6589

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5722 -52.5586 -53.3861 4.9550 0.5905 -1.0947

JOB |

Energies

Energy Value Units
SCF Done: -403.967898744 Eh
Zero-point correction 0.194725 Eh
Thermal correction to Energy 0.202559 Eh
Thermal correction to Enthalpy 0.203503 Eh
Thermal correction to Gibbs Free Energy 0.162958 Eh
Sum of electronic and zero-point Energies -403.773173 Eh
Sum of electronic and thermal Energies -403.765340 Eh
Sum of electronic and thermal Enthalpies -403.764395 Eh
Sum of electronic and thermal Free Energies -403.804941 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0591 1.3491 -0.9636 1.6589

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4979 -52.6616 -53.4426 4.9962 0.5368 -0.9785

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