GENERAL INFO

Title: 000243125
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147964
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: -671.586418705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3503 4.0515 1.5156 5.4714

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4230 -82.2693 -99.2730 2.0415 9.9309 -3.4791

JOB |

Energies

Energy Value Units
SCF Done: -671.586428555 Eh
Zero-point correction 0.254532 Eh
Thermal correction to Energy 0.267785 Eh
Thermal correction to Enthalpy 0.268729 Eh
Thermal correction to Gibbs Free Energy 0.214320 Eh
Sum of electronic and zero-point Energies -671.331896 Eh
Sum of electronic and thermal Energies -671.318643 Eh
Sum of electronic and thermal Enthalpies -671.317699 Eh
Sum of electronic and thermal Free Energies -671.372108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3870 4.0135 1.5350 5.4714

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7738 -82.5552 -99.4388 1.5924 9.9029 -3.4937

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