GENERAL INFO

Title: 000167216
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103448
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 N 2 O 1
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: -686.439003601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2606 2.3918 -1.0431 3.4524

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5502 -88.8027 -94.4809 7.0309 -11.8089 -3.9916

JOB |

Energies

Energy Value Units
SCF Done: -686.438984048 Eh
Zero-point correction 0.221227 Eh
Thermal correction to Energy 0.234715 Eh
Thermal correction to Enthalpy 0.235660 Eh
Thermal correction to Gibbs Free Energy 0.181151 Eh
Sum of electronic and zero-point Energies -686.217757 Eh
Sum of electronic and thermal Energies -686.204269 Eh
Sum of electronic and thermal Enthalpies -686.203325 Eh
Sum of electronic and thermal Free Energies -686.257833 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5558 -2.2475 0.5797 3.4524

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5001 -89.2908 -97.2502 7.5601 3.5958 -1.8543

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