GENERAL INFO

Title: 000165885
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103707
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 N 1 O 3
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: -667.213397544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0723 1.5421 1.2088 2.2336

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2398 -79.5834 -83.5844 3.8098 0.6594 0.3067

JOB |

Energies

Energy Value Units
SCF Done: -667.213406754 Eh
Zero-point correction 0.192671 Eh
Thermal correction to Energy 0.205335 Eh
Thermal correction to Enthalpy 0.206279 Eh
Thermal correction to Gibbs Free Energy 0.154637 Eh
Sum of electronic and zero-point Energies -667.020736 Eh
Sum of electronic and thermal Energies -667.008072 Eh
Sum of electronic and thermal Enthalpies -667.007127 Eh
Sum of electronic and thermal Free Energies -667.058770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0579 -1.5123 1.2584 2.2337

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9894 -79.6610 -83.6788 3.6358 -0.7586 -0.3811

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