GENERAL INFO

Title: 000136804
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69294
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -515.720149612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2238 3.2806 -0.0004 3.5014

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8346 -66.4398 -74.1660 8.8566 -0.0010 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -515.720151910 Eh
Zero-point correction 0.162832 Eh
Thermal correction to Energy 0.172160 Eh
Thermal correction to Enthalpy 0.173104 Eh
Thermal correction to Gibbs Free Energy 0.127313 Eh
Sum of electronic and zero-point Energies -515.557320 Eh
Sum of electronic and thermal Energies -515.547992 Eh
Sum of electronic and thermal Enthalpies -515.547048 Eh
Sum of electronic and thermal Free Energies -515.592839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1754 3.2982 0.0004 3.5014

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3849 -66.7248 -74.1659 -8.4628 -0.0010 -0.0012

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