GENERAL INFO

Title: 000029527
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22354
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: -667.233004175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1689 5.8946 1.9605 6.5798

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2897 -72.6034 -86.6248 -13.2524 3.0521 -0.3646

JOB |

Energies

Energy Value Units
SCF Done: -667.233044123 Eh
Zero-point correction 0.192341 Eh
Thermal correction to Energy 0.206437 Eh
Thermal correction to Enthalpy 0.207382 Eh
Thermal correction to Gibbs Free Energy 0.150586 Eh
Sum of electronic and zero-point Energies -667.040703 Eh
Sum of electronic and thermal Energies -667.026607 Eh
Sum of electronic and thermal Enthalpies -667.025662 Eh
Sum of electronic and thermal Free Energies -667.082458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9465 6.0942 1.5388 6.5800

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8955 -73.1922 -87.0368 -12.4731 3.3128 -1.4128

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