GENERAL INFO

Title: 000027133
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18716
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: -516.934011264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2887 -3.6918 0.9343 3.8191

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2207 -70.3684 -73.3813 -3.2119 2.1554 1.4700

JOB |

Energies

Energy Value Units
SCF Done: -516.934014572 Eh
Zero-point correction 0.186202 Eh
Thermal correction to Energy 0.197041 Eh
Thermal correction to Enthalpy 0.197985 Eh
Thermal correction to Gibbs Free Energy 0.147684 Eh
Sum of electronic and zero-point Energies -516.747813 Eh
Sum of electronic and thermal Energies -516.736974 Eh
Sum of electronic and thermal Enthalpies -516.736030 Eh
Sum of electronic and thermal Free Energies -516.786330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3055 -3.6806 -0.9722 3.8191

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1720 -70.4974 -73.4513 2.8211 2.0521 -1.5201

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