GENERAL INFO

Title: 000026715
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18964
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: -609.043566590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4901 0.9402 -2.3471 2.9348

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5636 -77.9594 -86.1586 3.2113 -8.4039 4.6976

JOB |

Energies

Energy Value Units
SCF Done: -609.043567327 Eh
Zero-point correction 0.183843 Eh
Thermal correction to Energy 0.195591 Eh
Thermal correction to Enthalpy 0.196536 Eh
Thermal correction to Gibbs Free Energy 0.145159 Eh
Sum of electronic and zero-point Energies -608.859724 Eh
Sum of electronic and thermal Energies -608.847976 Eh
Sum of electronic and thermal Enthalpies -608.847032 Eh
Sum of electronic and thermal Free Energies -608.898409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5057 -0.9071 -2.3497 2.9344

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5384 -76.3605 -87.8210 -3.9261 -7.8597 -2.9418

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