GENERAL INFO

Title: 000126205
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65577
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: -593.302326919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8358 -1.6763 -1.1499 2.7390

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0763 -81.4488 -74.6307 0.0476 -0.9925 -6.4322

JOB |

Energies

Energy Value Units
SCF Done: -593.302324933 Eh
Zero-point correction 0.211215 Eh
Thermal correction to Energy 0.223662 Eh
Thermal correction to Enthalpy 0.224607 Eh
Thermal correction to Gibbs Free Energy 0.171151 Eh
Sum of electronic and zero-point Energies -593.091110 Eh
Sum of electronic and thermal Energies -593.078662 Eh
Sum of electronic and thermal Enthalpies -593.077718 Eh
Sum of electronic and thermal Free Energies -593.131174 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8150 1.7018 1.1454 2.7390

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7958 -81.5206 -74.4482 -0.1058 0.9683 -6.3056

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