GENERAL INFO

Title: 000171278
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108032
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -517.198229553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0565 1.9393 -1.0741 4.6227

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4941 -69.3734 -68.0984 10.9768 -0.5988 -3.1047

JOB |

Energies

Energy Value Units
SCF Done: -517.198232302 Eh
Zero-point correction 0.198285 Eh
Thermal correction to Energy 0.210781 Eh
Thermal correction to Enthalpy 0.211725 Eh
Thermal correction to Gibbs Free Energy 0.160434 Eh
Sum of electronic and zero-point Energies -516.999947 Eh
Sum of electronic and thermal Energies -516.987452 Eh
Sum of electronic and thermal Enthalpies -516.986507 Eh
Sum of electronic and thermal Free Energies -517.037798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1133 1.9114 -0.8925 4.6227

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9426 -68.9484 -68.3237 11.3743 -0.1934 -3.3955

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