GENERAL INFO

Title: 000174572
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107348
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: -671.571957798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3858 -2.1031 -0.3618 3.2009

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2421 -92.9713 -92.4399 6.5327 -0.5343 3.3053

JOB |

Energies

Energy Value Units
SCF Done: -671.571945299 Eh
Zero-point correction 0.251432 Eh
Thermal correction to Energy 0.266322 Eh
Thermal correction to Enthalpy 0.267266 Eh
Thermal correction to Gibbs Free Energy 0.208032 Eh
Sum of electronic and zero-point Energies -671.320513 Eh
Sum of electronic and thermal Energies -671.305623 Eh
Sum of electronic and thermal Enthalpies -671.304679 Eh
Sum of electronic and thermal Free Energies -671.363913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4360 2.0590 0.2685 3.2009

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9330 -93.1780 -92.7909 -5.6818 0.9414 3.1404

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