GENERAL INFO

Title: 000124913
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90530
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: -668.443139937 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5698 0.7430 -1.8408 2.0653

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6232 -74.7459 -83.2225 1.1982 -4.6519 0.4270

JOB |

Energies

Energy Value Units
SCF Done: -668.443106319 Eh
Zero-point correction 0.216310 Eh
Thermal correction to Energy 0.230183 Eh
Thermal correction to Enthalpy 0.231127 Eh
Thermal correction to Gibbs Free Energy 0.173837 Eh
Sum of electronic and zero-point Energies -668.226796 Eh
Sum of electronic and thermal Energies -668.212923 Eh
Sum of electronic and thermal Enthalpies -668.211979 Eh
Sum of electronic and thermal Free Energies -668.269269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5906 -0.6035 1.8845 2.0651

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6540 -74.6572 -83.6381 -0.3587 4.4025 -0.4836

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