GENERAL INFO

Title: 000040075
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25874
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 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: -669.142152081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5570 2.1106 -0.6013 2.6908

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8700 -102.9411 -91.4540 8.5556 0.1549 0.4045

JOB |

Energies

Energy Value Units
SCF Done: -669.142082695 Eh
Zero-point correction 0.207391 Eh
Thermal correction to Energy 0.220999 Eh
Thermal correction to Enthalpy 0.221943 Eh
Thermal correction to Gibbs Free Energy 0.163898 Eh
Sum of electronic and zero-point Energies -668.934692 Eh
Sum of electronic and thermal Energies -668.921084 Eh
Sum of electronic and thermal Enthalpies -668.920139 Eh
Sum of electronic and thermal Free Energies -668.978185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8266 -1.8826 -0.6014 2.6912

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0542 -104.4752 -91.5140 4.7465 -0.7900 -1.0450

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