GENERAL INFO

Title: 000209741
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122742
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -670.750740339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7110 -1.2665 -0.0235 8.8026

Quadrupole moment

XX YY ZZ XY XZ YZ
19.9430 -68.7023 -98.3987 -13.4304 -0.1976 -0.3335

JOB |

Energies

Energy Value Units
SCF Done: -670.750742683 Eh
Zero-point correction 0.244012 Eh
Thermal correction to Energy 0.257506 Eh
Thermal correction to Enthalpy 0.258451 Eh
Thermal correction to Gibbs Free Energy 0.202643 Eh
Sum of electronic and zero-point Energies -670.506730 Eh
Sum of electronic and thermal Energies -670.493236 Eh
Sum of electronic and thermal Enthalpies -670.492292 Eh
Sum of electronic and thermal Free Energies -670.548099 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4836 1.3320 0.0527 8.5877

Quadrupole moment

XX YY ZZ XY XZ YZ
19.4090 -68.9414 -98.4036 12.7057 -0.2625 0.0110

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