GENERAL INFO

Title: 000277979
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177288
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: -668.454647088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9820 0.2218 0.1398 1.0164

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8090 -81.7648 -85.5654 -13.9538 -0.2284 0.3494

JOB |

Energies

Energy Value Units
SCF Done: -668.454645978 Eh
Zero-point correction 0.216990 Eh
Thermal correction to Energy 0.231090 Eh
Thermal correction to Enthalpy 0.232035 Eh
Thermal correction to Gibbs Free Energy 0.173986 Eh
Sum of electronic and zero-point Energies -668.237656 Eh
Sum of electronic and thermal Energies -668.223556 Eh
Sum of electronic and thermal Enthalpies -668.222611 Eh
Sum of electronic and thermal Free Energies -668.280660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9611 0.3104 0.1164 1.0166

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1927 -80.2481 -85.7396 -14.9586 2.3374 -0.2210

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