GENERAL INFO

Title: 000070555
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46980
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: -671.560517021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7574 -0.4116 0.6279 1.0665

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6575 -81.8107 -99.7670 9.5306 -0.2137 0.1333

JOB |

Energies

Energy Value Units
SCF Done: -671.560542447 Eh
Zero-point correction 0.253793 Eh
Thermal correction to Energy 0.268323 Eh
Thermal correction to Enthalpy 0.269267 Eh
Thermal correction to Gibbs Free Energy 0.211217 Eh
Sum of electronic and zero-point Energies -671.306750 Eh
Sum of electronic and thermal Energies -671.292220 Eh
Sum of electronic and thermal Enthalpies -671.291275 Eh
Sum of electronic and thermal Free Energies -671.349325 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7551 -0.4107 -0.6313 1.0665

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2114 -82.5514 -99.6689 -9.5890 -0.1189 -0.6078

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