GENERAL INFO

Title: 000159140
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96626
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: -706.263589849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2795 4.0358 -0.0555 4.0459

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9414 -89.1022 -97.7719 -1.9836 0.4125 3.5289

JOB |

Energies

Energy Value Units
SCF Done: -706.263595640 Eh
Zero-point correction 0.208895 Eh
Thermal correction to Energy 0.221660 Eh
Thermal correction to Enthalpy 0.222604 Eh
Thermal correction to Gibbs Free Energy 0.169898 Eh
Sum of electronic and zero-point Energies -706.054701 Eh
Sum of electronic and thermal Energies -706.041935 Eh
Sum of electronic and thermal Enthalpies -706.040991 Eh
Sum of electronic and thermal Free Energies -706.093698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2279 4.0390 0.0556 4.0458

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9579 -88.4804 -97.5919 -2.2485 0.0376 3.7448

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