GENERAL INFO

Title: 000291616
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181731
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: -668.455659618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5088 3.1029 -0.5150 4.0234

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3885 -74.7333 -85.3175 -14.0638 3.1324 -1.7657

JOB |

Energies

Energy Value Units
SCF Done: -668.455666929 Eh
Zero-point correction 0.214297 Eh
Thermal correction to Energy 0.227627 Eh
Thermal correction to Enthalpy 0.228571 Eh
Thermal correction to Gibbs Free Energy 0.174552 Eh
Sum of electronic and zero-point Energies -668.241370 Eh
Sum of electronic and thermal Energies -668.228040 Eh
Sum of electronic and thermal Enthalpies -668.227096 Eh
Sum of electronic and thermal Free Energies -668.281115 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4618 3.1822 -0.0081 4.0233

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8174 -75.2638 -85.6176 -14.4359 0.0007 0.0077

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