GENERAL INFO

Title: 000154536
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97614
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 N 1 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -516.074904468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4016 1.6742 -2.1732 5.1865

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.7967 -43.1115 -71.6785 0.2009 -8.3486 2.8957

JOB |

Energies

Energy Value Units
SCF Done: -516.074917854 Eh
Zero-point correction 0.177430 Eh
Thermal correction to Energy 0.186807 Eh
Thermal correction to Enthalpy 0.187751 Eh
Thermal correction to Gibbs Free Energy 0.143124 Eh
Sum of electronic and zero-point Energies -515.897488 Eh
Sum of electronic and thermal Energies -515.888111 Eh
Sum of electronic and thermal Enthalpies -515.887167 Eh
Sum of electronic and thermal Free Energies -515.931793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2614 1.1325 -2.2563 4.9531

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.0126 -43.1258 -71.9413 0.4612 -8.2685 1.8363

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