GENERAL INFO

Title: 000006292
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3763
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 N 2 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: -801.803696009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1072 1.6865 -0.1638 2.0240

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9296 -117.0516 -105.4371 5.3276 0.2515 0.9758

JOB |

Energies

Energy Value Units
SCF Done: -801.803695397 Eh
Zero-point correction 0.259025 Eh
Thermal correction to Energy 0.274938 Eh
Thermal correction to Enthalpy 0.275882 Eh
Thermal correction to Gibbs Free Energy 0.215523 Eh
Sum of electronic and zero-point Energies -801.544671 Eh
Sum of electronic and thermal Energies -801.528758 Eh
Sum of electronic and thermal Enthalpies -801.527814 Eh
Sum of electronic and thermal Free Energies -801.588172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1181 1.5812 0.5883 2.0239

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9590 -115.8884 -106.7885 -4.9822 -0.9077 -3.8984

Report data Creative Commons License
This HTML file Creative Commons License