GENERAL INFO

Title: 000083417
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55403
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: -667.141597313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6701 3.4448 -1.6596 7.6884

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5330 -79.9505 -82.7004 9.5607 -5.8455 -0.8655

JOB |

Energies

Energy Value Units
SCF Done: -667.141549328 Eh
Zero-point correction 0.191561 Eh
Thermal correction to Energy 0.204790 Eh
Thermal correction to Enthalpy 0.205735 Eh
Thermal correction to Gibbs Free Energy 0.151065 Eh
Sum of electronic and zero-point Energies -666.949989 Eh
Sum of electronic and thermal Energies -666.936759 Eh
Sum of electronic and thermal Enthalpies -666.935815 Eh
Sum of electronic and thermal Free Energies -666.990484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4539 4.1712 -0.2455 7.6884

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8412 -80.8687 -82.3832 11.2301 -2.4378 -1.2153

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