GENERAL INFO

Title: 000154917
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97317
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: -518.169898377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2004 -1.6263 3.2038 3.7882

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8050 -66.6528 -76.5872 -1.9343 6.9408 3.7689

JOB |

Energies

Energy Value Units
SCF Done: -518.169870682 Eh
Zero-point correction 0.208639 Eh
Thermal correction to Energy 0.220603 Eh
Thermal correction to Enthalpy 0.221547 Eh
Thermal correction to Gibbs Free Energy 0.167212 Eh
Sum of electronic and zero-point Energies -517.961232 Eh
Sum of electronic and thermal Energies -517.949268 Eh
Sum of electronic and thermal Enthalpies -517.948323 Eh
Sum of electronic and thermal Free Energies -518.002659 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3581 -0.1168 -3.5343 3.7880

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9499 -65.5891 -77.3020 -1.2749 6.9422 1.3816

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