GENERAL INFO

Title: 000181436
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106144
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -822.585374064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9567 -0.8308 0.6929 1.4441

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3034 -96.4937 -125.5002 -3.4151 6.7228 -0.3314

JOB |

Energies

Energy Value Units
SCF Done: -822.585345766 Eh
Zero-point correction 0.257058 Eh
Thermal correction to Energy 0.272118 Eh
Thermal correction to Enthalpy 0.273062 Eh
Thermal correction to Gibbs Free Energy 0.214947 Eh
Sum of electronic and zero-point Energies -822.328288 Eh
Sum of electronic and thermal Energies -822.313228 Eh
Sum of electronic and thermal Enthalpies -822.312284 Eh
Sum of electronic and thermal Free Energies -822.370399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9802 -0.8092 -0.6854 1.4441

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2839 -96.7220 -125.6059 3.1913 6.4206 0.0630

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