GENERAL INFO

Title: 000234803
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137926
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: -668.439177274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5067 0.1475 -1.5603 2.9563

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8572 -78.0640 -87.0533 -5.8749 -8.6674 -3.3842

JOB |

Energies

Energy Value Units
SCF Done: -668.439216376 Eh
Zero-point correction 0.214228 Eh
Thermal correction to Energy 0.229446 Eh
Thermal correction to Enthalpy 0.230390 Eh
Thermal correction to Gibbs Free Energy 0.169132 Eh
Sum of electronic and zero-point Energies -668.224988 Eh
Sum of electronic and thermal Energies -668.209770 Eh
Sum of electronic and thermal Enthalpies -668.208826 Eh
Sum of electronic and thermal Free Energies -668.270085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5546 -0.3375 -1.4480 2.9558

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3351 -78.7193 -87.9717 -3.9428 6.9838 4.3333

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