GENERAL INFO

Title: 000226476
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143986
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11NO3
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: -667.273623455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9862 1.0535 -1.9730 2.9913

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4610 -68.0832 -83.1413 -3.4013 0.3492 -3.4470

JOB |

Energies

Energy Value Units
SCF Done: -667.273629718 Eh
Zero-point correction 0.193102 Eh
Thermal correction to Energy 0.207002 Eh
Thermal correction to Enthalpy 0.207946 Eh
Thermal correction to Gibbs Free Energy 0.149139 Eh
Sum of electronic and zero-point Energies -667.080528 Eh
Sum of electronic and thermal Energies -667.066628 Eh
Sum of electronic and thermal Enthalpies -667.065684 Eh
Sum of electronic and thermal Free Energies -667.124491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9737 0.3904 -2.2140 2.9916

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9465 -71.3873 -80.0106 -3.3440 1.6957 -7.0299

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