GENERAL INFO

Title: 000299349
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188126
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: -668.474970267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3621 -0.2425 -2.0020 3.1059

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0033 -94.1151 -81.7512 -3.0568 -3.5608 3.5666

JOB |

Energies

Energy Value Units
SCF Done: -668.474965038 Eh
Zero-point correction 0.218408 Eh
Thermal correction to Energy 0.230863 Eh
Thermal correction to Enthalpy 0.231807 Eh
Thermal correction to Gibbs Free Energy 0.179779 Eh
Sum of electronic and zero-point Energies -668.256557 Eh
Sum of electronic and thermal Energies -668.244102 Eh
Sum of electronic and thermal Enthalpies -668.243158 Eh
Sum of electronic and thermal Free Energies -668.295186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3999 -0.2519 -1.9556 3.1060

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9064 -94.0518 -81.8897 -3.1183 -3.4366 3.6939

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