GENERAL INFO

Title: 000230353
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140876
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15NO
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: -671.556063951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2832 -0.4824 -0.1934 2.3416

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4836 -91.5120 -89.0262 -2.3091 -0.5415 -1.7105

JOB |

Energies

Energy Value Units
SCF Done: -671.556126499 Eh
Zero-point correction 0.252960 Eh
Thermal correction to Energy 0.267353 Eh
Thermal correction to Enthalpy 0.268297 Eh
Thermal correction to Gibbs Free Energy 0.211195 Eh
Sum of electronic and zero-point Energies -671.303166 Eh
Sum of electronic and thermal Energies -671.288773 Eh
Sum of electronic and thermal Enthalpies -671.287829 Eh
Sum of electronic and thermal Free Energies -671.344931 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2936 -0.1967 0.4301 2.3419

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2637 -89.0997 -91.4131 1.3040 -2.1540 1.7297

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