GENERAL INFO

Title: 000068371
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43557
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 N 1 O 2
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: -593.310257795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2435 2.5177 -2.9076 4.0422

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8279 -73.5232 -81.6137 7.5227 1.4002 6.5431

JOB |

Energies

Energy Value Units
SCF Done: -593.310250110 Eh
Zero-point correction 0.210984 Eh
Thermal correction to Energy 0.224329 Eh
Thermal correction to Enthalpy 0.225273 Eh
Thermal correction to Gibbs Free Energy 0.170178 Eh
Sum of electronic and zero-point Energies -593.099266 Eh
Sum of electronic and thermal Energies -593.085922 Eh
Sum of electronic and thermal Enthalpies -593.084977 Eh
Sum of electronic and thermal Free Energies -593.140072 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2623 -1.9552 -3.3049 4.0421

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6785 -71.3814 -83.7215 7.5413 -0.6094 -4.9312

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