GENERAL INFO

Title: 000183990
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112980
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -518.177605994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0064 1.2613 -0.0960 2.3719

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3463 -69.0266 -75.4736 -8.9144 1.7363 -1.0142

JOB |

Energies

Energy Value Units
SCF Done: -518.177640116 Eh
Zero-point correction 0.208029 Eh
Thermal correction to Energy 0.219905 Eh
Thermal correction to Enthalpy 0.220849 Eh
Thermal correction to Gibbs Free Energy 0.170569 Eh
Sum of electronic and zero-point Energies -517.969611 Eh
Sum of electronic and thermal Energies -517.957735 Eh
Sum of electronic and thermal Enthalpies -517.956791 Eh
Sum of electronic and thermal Free Energies -518.007071 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9426 1.3609 0.0014 2.3719

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7545 -69.6930 -75.3410 8.5761 1.9386 1.3384

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