GENERAL INFO

Title: 000038317
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24964
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: -593.312535848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3972 -1.1571 0.0643 3.5894

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0607 -75.8656 -77.4054 5.9362 -3.9503 0.6181

JOB |

Energies

Energy Value Units
SCF Done: -593.312544954 Eh
Zero-point correction 0.211617 Eh
Thermal correction to Energy 0.225030 Eh
Thermal correction to Enthalpy 0.225974 Eh
Thermal correction to Gibbs Free Energy 0.169446 Eh
Sum of electronic and zero-point Energies -593.100928 Eh
Sum of electronic and thermal Energies -593.087515 Eh
Sum of electronic and thermal Enthalpies -593.086571 Eh
Sum of electronic and thermal Free Energies -593.143099 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4506 -0.9614 0.2314 3.5895

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7841 -75.6759 -76.9400 -7.2711 -1.6212 -1.0774

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