GENERAL INFO

Title: 000067536
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41195
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: -706.217495015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9544 3.0556 -1.3843 3.4877

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2879 -95.8594 -88.9484 -3.7000 0.4278 -0.2932

JOB |

Energies

Energy Value Units
SCF Done: -706.217500346 Eh
Zero-point correction 0.206091 Eh
Thermal correction to Energy 0.219019 Eh
Thermal correction to Enthalpy 0.219963 Eh
Thermal correction to Gibbs Free Energy 0.165472 Eh
Sum of electronic and zero-point Energies -706.011409 Eh
Sum of electronic and thermal Energies -705.998481 Eh
Sum of electronic and thermal Enthalpies -705.997537 Eh
Sum of electronic and thermal Free Energies -706.052028 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9617 -2.6285 2.0805 3.4875

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2363 -95.7110 -89.2326 3.4242 -1.3545 1.4036

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