GENERAL INFO

Title: 000036481
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23774
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: -518.143555517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7322 1.6342 -0.9649 2.0341

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5102 -67.3308 -73.5712 5.8142 -6.6473 0.5279

JOB |

Energies

Energy Value Units
SCF Done: -518.143547365 Eh
Zero-point correction 0.208421 Eh
Thermal correction to Energy 0.220175 Eh
Thermal correction to Enthalpy 0.221119 Eh
Thermal correction to Gibbs Free Energy 0.168525 Eh
Sum of electronic and zero-point Energies -517.935126 Eh
Sum of electronic and thermal Energies -517.923373 Eh
Sum of electronic and thermal Enthalpies -517.922428 Eh
Sum of electronic and thermal Free Energies -517.975023 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7866 -1.5871 0.9998 2.0341

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1971 -67.5086 -73.8037 -5.5122 6.6123 0.6019

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