GENERAL INFO

Title: 000185349
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111146
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -593.599121287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7981 -5.7970 0.9320 11.4226

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.5443 -70.0647 -69.4787 -11.7054 -1.7357 0.9732

JOB |

Energies

Energy Value Units
SCF Done: -593.599119584 Eh
Zero-point correction 0.224082 Eh
Thermal correction to Energy 0.237244 Eh
Thermal correction to Enthalpy 0.238189 Eh
Thermal correction to Gibbs Free Energy 0.184708 Eh
Sum of electronic and zero-point Energies -593.375038 Eh
Sum of electronic and thermal Energies -593.361875 Eh
Sum of electronic and thermal Enthalpies -593.360931 Eh
Sum of electronic and thermal Free Energies -593.414412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0163 5.8551 0.5360 10.7640

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.7372 -69.8521 -69.5408 -12.6369 0.8753 -0.7812

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