GENERAL INFO

Title: 000154796
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97410
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: -706.266890827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5287 2.6455 -1.4088 3.0435

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4417 -95.2876 -93.0182 -21.7616 7.8941 1.4578

JOB |

Energies

Energy Value Units
SCF Done: -706.266905808 Eh
Zero-point correction 0.207646 Eh
Thermal correction to Energy 0.220964 Eh
Thermal correction to Enthalpy 0.221908 Eh
Thermal correction to Gibbs Free Energy 0.165940 Eh
Sum of electronic and zero-point Energies -706.059260 Eh
Sum of electronic and thermal Energies -706.045942 Eh
Sum of electronic and thermal Enthalpies -706.044998 Eh
Sum of electronic and thermal Free Energies -706.100966 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5665 2.4506 1.7135 3.0434

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0051 -94.9340 -93.7444 20.2906 10.0638 -1.9908

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