GENERAL INFO

Title: 000068144
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40626
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: -667.274989764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3480 -3.2400 2.7902 4.2900

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9943 -82.5667 -77.9849 -2.7280 11.1828 -2.0837

JOB |

Energies

Energy Value Units
SCF Done: -667.274929030 Eh
Zero-point correction 0.194239 Eh
Thermal correction to Energy 0.207539 Eh
Thermal correction to Enthalpy 0.208483 Eh
Thermal correction to Gibbs Free Energy 0.150192 Eh
Sum of electronic and zero-point Energies -667.080690 Eh
Sum of electronic and thermal Energies -667.067390 Eh
Sum of electronic and thermal Enthalpies -667.066446 Eh
Sum of electronic and thermal Free Energies -667.124737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2500 -3.9318 1.6975 4.2899

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8993 -81.0173 -79.5406 -5.3245 9.5978 -2.4666

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