GENERAL INFO

Title: 000139082
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71558
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 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: -609.068915813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2636 -4.3524 -0.7935 7.6684

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2228 -83.6213 -77.0561 -12.2812 0.2072 4.1695

JOB |

Energies

Energy Value Units
SCF Done: -609.068908947 Eh
Zero-point correction 0.185533 Eh
Thermal correction to Energy 0.197273 Eh
Thermal correction to Enthalpy 0.198217 Eh
Thermal correction to Gibbs Free Energy 0.144530 Eh
Sum of electronic and zero-point Energies -608.883376 Eh
Sum of electronic and thermal Energies -608.871636 Eh
Sum of electronic and thermal Enthalpies -608.870692 Eh
Sum of electronic and thermal Free Energies -608.924378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6689 -3.1978 2.0271 7.6687

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1397 -82.2017 -75.8555 9.6256 -3.6339 -1.9689

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