GENERAL INFO

Title: 000236264
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136534
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13NO3
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: -668.429145451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3250 -2.8210 0.0260 4.3606

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0420 -67.1278 -83.5241 7.0356 -0.2833 0.8992

JOB |

Energies

Energy Value Units
SCF Done: -668.429139769 Eh
Zero-point correction 0.214281 Eh
Thermal correction to Energy 0.228535 Eh
Thermal correction to Enthalpy 0.229479 Eh
Thermal correction to Gibbs Free Energy 0.171845 Eh
Sum of electronic and zero-point Energies -668.214859 Eh
Sum of electronic and thermal Energies -668.200605 Eh
Sum of electronic and thermal Enthalpies -668.199661 Eh
Sum of electronic and thermal Free Energies -668.257295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2582 -2.8981 -0.0191 4.3606

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2591 -67.2664 -83.5109 -7.5953 -0.0658 -0.9025

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