GENERAL INFO

Title: 000246287
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151792
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: -668.455367053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9764 2.0093 -1.0230 4.5712

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3297 -99.0943 -77.6794 -6.5790 -0.7084 -2.0533

JOB |

Energies

Energy Value Units
SCF Done: -668.455296475 Eh
Zero-point correction 0.218681 Eh
Thermal correction to Energy 0.231189 Eh
Thermal correction to Enthalpy 0.232133 Eh
Thermal correction to Gibbs Free Energy 0.179220 Eh
Sum of electronic and zero-point Energies -668.236616 Eh
Sum of electronic and thermal Energies -668.224108 Eh
Sum of electronic and thermal Enthalpies -668.223163 Eh
Sum of electronic and thermal Free Energies -668.276077 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4396 0.2930 -1.0454 4.5704

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1085 -92.6631 -77.4217 -10.0143 -0.9016 -0.3902

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