GENERAL INFO

Title: 000030431
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20826
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 N 1 O 2
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: -744.329234055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4883 2.5689 0.4093 2.6468

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0140 -98.0343 -100.3210 -3.4300 0.5621 6.2866

JOB |

Energies

Energy Value Units
SCF Done: -744.329233700 Eh
Zero-point correction 0.215453 Eh
Thermal correction to Energy 0.228392 Eh
Thermal correction to Enthalpy 0.229336 Eh
Thermal correction to Gibbs Free Energy 0.175387 Eh
Sum of electronic and zero-point Energies -744.113780 Eh
Sum of electronic and thermal Energies -744.100841 Eh
Sum of electronic and thermal Enthalpies -744.099897 Eh
Sum of electronic and thermal Free Energies -744.153847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4774 -2.5649 -0.4456 2.6468

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9727 -98.3244 -100.1653 3.3185 -0.4630 6.2468

Report data Creative Commons License
This HTML file Creative Commons License