GENERAL INFO

Title: 000108773
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85766
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: -593.677246768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6097 -0.1025 -2.0666 4.1607

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.6754 -57.4105 -75.5047 -1.3764 -1.7710 -1.6737

JOB |

Energies

Energy Value Units
SCF Done: -593.677235445 Eh
Zero-point correction 0.224344 Eh
Thermal correction to Energy 0.237743 Eh
Thermal correction to Enthalpy 0.238687 Eh
Thermal correction to Gibbs Free Energy 0.182698 Eh
Sum of electronic and zero-point Energies -593.452891 Eh
Sum of electronic and thermal Energies -593.439493 Eh
Sum of electronic and thermal Enthalpies -593.438549 Eh
Sum of electronic and thermal Free Energies -593.494538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4065 -0.6128 -1.9714 4.8661

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.3537 -57.2474 -75.6648 -1.7830 1.5824 -1.0950

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