GENERAL INFO

Title: 000247704
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149777
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H13NO3
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: -630.366002923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0344 -2.7163 -4.4522 5.3170

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5175 -75.3953 -83.8278 4.1227 0.6788 1.7533

JOB |

Energies

Energy Value Units
SCF Done: -630.366004643 Eh
Zero-point correction 0.209797 Eh
Thermal correction to Energy 0.223206 Eh
Thermal correction to Enthalpy 0.224150 Eh
Thermal correction to Gibbs Free Energy 0.169402 Eh
Sum of electronic and zero-point Energies -630.156208 Eh
Sum of electronic and thermal Energies -630.142798 Eh
Sum of electronic and thermal Enthalpies -630.141854 Eh
Sum of electronic and thermal Free Energies -630.196603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1818 -4.6080 -2.3749 5.3170

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9586 -75.4523 -83.2055 4.9989 -0.8606 -2.8901

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