GENERAL INFO

Title: 000148140
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80418
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 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: -516.988991719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1488 4.5112 -0.7604 5.0544

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4872 -66.4821 -73.1859 11.3069 -2.1384 1.1847

JOB |

Energies

Energy Value Units
SCF Done: -516.988978527 Eh
Zero-point correction 0.188293 Eh
Thermal correction to Energy 0.198414 Eh
Thermal correction to Enthalpy 0.199358 Eh
Thermal correction to Gibbs Free Energy 0.153039 Eh
Sum of electronic and zero-point Energies -516.800686 Eh
Sum of electronic and thermal Energies -516.790564 Eh
Sum of electronic and thermal Enthalpies -516.789620 Eh
Sum of electronic and thermal Free Energies -516.835939 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3507 -4.4062 0.7780 5.0543

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4645 -66.1237 -73.2162 -11.3487 2.1653 1.2135

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