GENERAL INFO

Title: 000276557
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174633
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: -668.465103619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4287 2.3471 -0.0074 2.3860

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7193 -95.4554 -79.5537 -16.5270 -0.2253 -0.2158

JOB |

Energies

Energy Value Units
SCF Done: -668.465102605 Eh
Zero-point correction 0.216576 Eh
Thermal correction to Energy 0.229619 Eh
Thermal correction to Enthalpy 0.230563 Eh
Thermal correction to Gibbs Free Energy 0.175777 Eh
Sum of electronic and zero-point Energies -668.248527 Eh
Sum of electronic and thermal Energies -668.235484 Eh
Sum of electronic and thermal Enthalpies -668.234539 Eh
Sum of electronic and thermal Free Energies -668.289326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4670 -2.3395 0.0433 2.3860

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1112 -95.9817 -79.5481 16.2499 -0.0688 -0.0912

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