GENERAL INFO

Title: 000230134
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141067
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: -668.451842101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0285 3.7205 -0.0007 3.7206

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3770 -80.6213 -85.7142 5.2625 0.0011 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -668.451843976 Eh
Zero-point correction 0.216036 Eh
Thermal correction to Energy 0.230349 Eh
Thermal correction to Enthalpy 0.231293 Eh
Thermal correction to Gibbs Free Energy 0.173600 Eh
Sum of electronic and zero-point Energies -668.235808 Eh
Sum of electronic and thermal Energies -668.221495 Eh
Sum of electronic and thermal Enthalpies -668.220551 Eh
Sum of electronic and thermal Free Energies -668.278244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0397 -3.7204 0.0000 3.7206

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3378 -80.8293 -85.7142 5.5405 0.0003 0.0004

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