GENERAL INFO

Title: 000094538
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61716
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 N 1 O 2
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: -745.525756648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5729 1.9137 -1.3292 4.2655

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8076 -84.9691 -98.0944 -7.0726 -5.4162 -1.8894

JOB |

Energies

Energy Value Units
SCF Done: -745.525730937 Eh
Zero-point correction 0.235336 Eh
Thermal correction to Energy 0.250511 Eh
Thermal correction to Enthalpy 0.251455 Eh
Thermal correction to Gibbs Free Energy 0.190632 Eh
Sum of electronic and zero-point Energies -745.290395 Eh
Sum of electronic and thermal Energies -745.275220 Eh
Sum of electronic and thermal Enthalpies -745.274276 Eh
Sum of electronic and thermal Free Energies -745.335099 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4587 2.1927 1.1932 4.2654

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0603 -84.5346 -98.3341 4.9763 -5.9354 0.4912

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