GENERAL INFO

Title: 000295892
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186680
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10N2O
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: -609.082327125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8521 -2.9071 -1.4977 9.4369

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8931 -78.4954 -76.2941 -8.2598 -4.9719 1.5034

JOB |

Energies

Energy Value Units
SCF Done: -609.082391026 Eh
Zero-point correction 0.186492 Eh
Thermal correction to Energy 0.197880 Eh
Thermal correction to Enthalpy 0.198825 Eh
Thermal correction to Gibbs Free Energy 0.146813 Eh
Sum of electronic and zero-point Energies -608.895899 Eh
Sum of electronic and thermal Energies -608.884511 Eh
Sum of electronic and thermal Enthalpies -608.883566 Eh
Sum of electronic and thermal Free Energies -608.935578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0346 2.3200 1.4313 9.4369

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7927 -76.3620 -77.9100 -8.0225 -2.3083 1.4916

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