GENERAL INFO

Title: 000131739
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75050
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 17 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: -595.663281951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7952 -1.8757 -0.9405 2.2439

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7213 -82.8139 -80.1579 4.7750 -1.5369 0.5333

JOB |

Energies

Energy Value Units
SCF Done: -595.663253529 Eh
Zero-point correction 0.255589 Eh
Thermal correction to Energy 0.270023 Eh
Thermal correction to Enthalpy 0.270967 Eh
Thermal correction to Gibbs Free Energy 0.213217 Eh
Sum of electronic and zero-point Energies -595.407664 Eh
Sum of electronic and thermal Energies -595.393231 Eh
Sum of electronic and thermal Enthalpies -595.392286 Eh
Sum of electronic and thermal Free Energies -595.450036 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7823 -1.9834 0.7001 2.2441

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5825 -82.8941 -80.2592 -4.3557 -2.1409 -0.9473

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