GENERAL INFO

Title: 000227410
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143222
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H15NO3
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: -669.657329998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8535 2.7709 -0.6812 3.4026

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0302 -84.4475 -83.3520 -3.7805 4.4153 5.8428

JOB |

Energies

Energy Value Units
SCF Done: -669.657299212 Eh
Zero-point correction 0.240918 Eh
Thermal correction to Energy 0.254624 Eh
Thermal correction to Enthalpy 0.255568 Eh
Thermal correction to Gibbs Free Energy 0.199999 Eh
Sum of electronic and zero-point Energies -669.416381 Eh
Sum of electronic and thermal Energies -669.402676 Eh
Sum of electronic and thermal Enthalpies -669.401731 Eh
Sum of electronic and thermal Free Energies -669.457300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7374 -2.7209 1.0763 3.4030

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8193 -83.8712 -85.2837 2.7243 -3.5395 6.6409

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