GENERAL INFO

Title: 000059207
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37836
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 N 1 O 1
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: -671.552717799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5859 -1.1285 0.9853 2.1816

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6809 -91.3785 -94.5964 -1.3288 -6.4267 -2.9909

JOB |

Energies

Energy Value Units
SCF Done: -671.552693544 Eh
Zero-point correction 0.253261 Eh
Thermal correction to Energy 0.267856 Eh
Thermal correction to Enthalpy 0.268801 Eh
Thermal correction to Gibbs Free Energy 0.210332 Eh
Sum of electronic and zero-point Energies -671.299433 Eh
Sum of electronic and thermal Energies -671.284837 Eh
Sum of electronic and thermal Enthalpies -671.283893 Eh
Sum of electronic and thermal Free Energies -671.342361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5951 1.2432 -0.8198 2.1822

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1674 -90.7840 -95.2996 0.8370 6.5168 -2.3552

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