GENERAL INFO

Title: 000238347
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145599
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11NO2
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: -744.310671197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1766 -1.1378 -0.1601 3.3780

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3472 -98.7554 -97.7232 -6.2435 3.5506 -1.5826

JOB |

Energies

Energy Value Units
SCF Done: -744.310653713 Eh
Zero-point correction 0.213250 Eh
Thermal correction to Energy 0.227232 Eh
Thermal correction to Enthalpy 0.228176 Eh
Thermal correction to Gibbs Free Energy 0.170244 Eh
Sum of electronic and zero-point Energies -744.097403 Eh
Sum of electronic and thermal Energies -744.083422 Eh
Sum of electronic and thermal Enthalpies -744.082478 Eh
Sum of electronic and thermal Free Energies -744.140409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1540 0.9334 0.7707 3.3783

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3480 -100.0517 -97.1397 -1.8076 -7.6408 -1.1418

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