GENERAL INFO

Title: 000147530
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80793
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: -670.366906011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3124 -2.8496 -0.2610 3.1481

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1665 -86.8390 -100.0544 -15.0924 -1.1578 0.9402

JOB |

Energies

Energy Value Units
SCF Done: -670.366924379 Eh
Zero-point correction 0.231216 Eh
Thermal correction to Energy 0.245269 Eh
Thermal correction to Enthalpy 0.246213 Eh
Thermal correction to Gibbs Free Energy 0.189002 Eh
Sum of electronic and zero-point Energies -670.135708 Eh
Sum of electronic and thermal Energies -670.121655 Eh
Sum of electronic and thermal Enthalpies -670.120711 Eh
Sum of electronic and thermal Free Energies -670.177922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3028 -2.8658 0.0129 3.1481

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5958 -86.5381 -100.1170 14.8705 -0.1014 0.0658

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