GENERAL INFO

Title: 000213991
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128185
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11NO3
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: -705.298548044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4398 -4.8913 0.1491 5.4681

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6588 -64.4054 -90.8303 13.8430 -0.6561 -0.1258

JOB |

Energies

Energy Value Units
SCF Done: -705.298540249 Eh
Zero-point correction 0.200208 Eh
Thermal correction to Energy 0.213669 Eh
Thermal correction to Enthalpy 0.214613 Eh
Thermal correction to Gibbs Free Energy 0.159764 Eh
Sum of electronic and zero-point Energies -705.098333 Eh
Sum of electronic and thermal Energies -705.084872 Eh
Sum of electronic and thermal Enthalpies -705.083927 Eh
Sum of electronic and thermal Free Energies -705.138776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2148 4.9995 0.0046 5.4681

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9442 -64.9573 -90.8156 -15.0796 -0.0187 -0.0162

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