GENERAL INFO

Title: 000127533
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66579
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 N 1 O 3
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: -668.470870951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9362 0.0013 2.9358 4.1521

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2041 -94.6698 -83.2169 0.0009 1.0799 0.0044

JOB |

Energies

Energy Value Units
SCF Done: -668.470914200 Eh
Zero-point correction 0.218877 Eh
Thermal correction to Energy 0.230976 Eh
Thermal correction to Enthalpy 0.231920 Eh
Thermal correction to Gibbs Free Energy 0.181694 Eh
Sum of electronic and zero-point Energies -668.252037 Eh
Sum of electronic and thermal Energies -668.239938 Eh
Sum of electronic and thermal Enthalpies -668.238994 Eh
Sum of electronic and thermal Free Energies -668.289220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0318 0.0001 2.8367 4.1519

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3955 -94.6695 -83.4991 0.0001 0.6756 -0.0003

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