GENERAL INFO

Title: 000244270
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149359
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: -668.343739841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6582 6.5189 0.7995 6.7738

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2291 -91.4545 -83.7405 -6.8379 -0.4303 -0.6311

JOB |

Energies

Energy Value Units
SCF Done: -668.343790362 Eh
Zero-point correction 0.214949 Eh
Thermal correction to Energy 0.228042 Eh
Thermal correction to Enthalpy 0.228986 Eh
Thermal correction to Gibbs Free Energy 0.174206 Eh
Sum of electronic and zero-point Energies -668.128842 Eh
Sum of electronic and thermal Energies -668.115749 Eh
Sum of electronic and thermal Enthalpies -668.114804 Eh
Sum of electronic and thermal Free Energies -668.169584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3953 -6.3360 -0.0029 6.7736

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3504 -88.3686 -83.7091 -9.0302 0.0329 0.0064

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