GENERAL INFO

Title: 000174665
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105596
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -706.249864788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6702 -1.5262 0.4825 1.7353

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3779 -89.4343 -95.1515 15.6638 -3.8725 -0.6957

JOB |

Energies

Energy Value Units
SCF Done: -706.249871164 Eh
Zero-point correction 0.208541 Eh
Thermal correction to Energy 0.221339 Eh
Thermal correction to Enthalpy 0.222284 Eh
Thermal correction to Gibbs Free Energy 0.169571 Eh
Sum of electronic and zero-point Energies -706.041330 Eh
Sum of electronic and thermal Energies -706.028532 Eh
Sum of electronic and thermal Enthalpies -706.027588 Eh
Sum of electronic and thermal Free Energies -706.080300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6323 1.5329 -0.5123 1.7355

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2301 -88.6371 -95.0250 -15.4101 4.0507 -1.0909

Report data Creative Commons License
This HTML file Creative Commons License