GENERAL INFO

Title: 000010615
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7494
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 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: -670.379161789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7713 2.5942 -0.7429 4.6373

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0252 -97.4620 -91.3984 2.9430 -2.0150 2.6631

JOB |

Energies

Energy Value Units
SCF Done: -670.379111258 Eh
Zero-point correction 0.230959 Eh
Thermal correction to Energy 0.243863 Eh
Thermal correction to Enthalpy 0.244808 Eh
Thermal correction to Gibbs Free Energy 0.191062 Eh
Sum of electronic and zero-point Energies -670.148153 Eh
Sum of electronic and thermal Energies -670.135248 Eh
Sum of electronic and thermal Enthalpies -670.134304 Eh
Sum of electronic and thermal Free Energies -670.188049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7278 -2.7592 0.0358 4.6380

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8005 -98.0046 -90.4664 -2.7561 0.2328 0.1395

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