GENERAL INFO

Title: 000154674
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97519
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -709.609500585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2140 0.1048 -0.0077 2.2165

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.4067 -89.6836 -109.8231 -6.1533 -0.3655 1.1483

JOB |

Energies

Energy Value Units
SCF Done: -709.609514815 Eh
Zero-point correction 0.258820 Eh
Thermal correction to Energy 0.274488 Eh
Thermal correction to Enthalpy 0.275432 Eh
Thermal correction to Gibbs Free Energy 0.215032 Eh
Sum of electronic and zero-point Energies -709.350695 Eh
Sum of electronic and thermal Energies -709.335027 Eh
Sum of electronic and thermal Enthalpies -709.334083 Eh
Sum of electronic and thermal Free Energies -709.394483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2138 0.1081 0.0144 2.2165

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.1447 -89.6361 -109.8886 6.0377 -0.0129 0.0858

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