GENERAL INFO

Title: 000196760
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117499
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: -668.417084819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8361 -6.5534 1.9176 10.3937

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1167 -87.6846 -79.4507 25.1052 6.0747 2.2558

JOB |

Energies

Energy Value Units
SCF Done: -668.417122757 Eh
Zero-point correction 0.215198 Eh
Thermal correction to Energy 0.229168 Eh
Thermal correction to Enthalpy 0.230112 Eh
Thermal correction to Gibbs Free Energy 0.173067 Eh
Sum of electronic and zero-point Energies -668.201925 Eh
Sum of electronic and thermal Energies -668.187955 Eh
Sum of electronic and thermal Enthalpies -668.187011 Eh
Sum of electronic and thermal Free Energies -668.244056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6545 5.4932 4.3887 10.3936

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4732 -82.3458 -82.2077 24.1264 3.6997 -6.7395

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