GENERAL INFO

Title: 000042445
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31862
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -668.160012552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1502 1.1387 -3.3210 5.4360

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7002 -83.6272 -88.3917 -9.0155 1.5850 4.5681

JOB |

Energies

Energy Value Units
SCF Done: -668.160032767 Eh
Zero-point correction 0.199275 Eh
Thermal correction to Energy 0.212193 Eh
Thermal correction to Enthalpy 0.213137 Eh
Thermal correction to Gibbs Free Energy 0.160034 Eh
Sum of electronic and zero-point Energies -667.960758 Eh
Sum of electronic and thermal Energies -667.947840 Eh
Sum of electronic and thermal Enthalpies -667.946896 Eh
Sum of electronic and thermal Free Energies -667.999999 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1310 -1.4945 3.2013 5.4357

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5840 -85.5415 -88.8254 10.4181 -1.2997 4.2307

Report data Creative Commons License
This HTML file Creative Commons License