GENERAL INFO

Title: 000208194
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122245
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: -515.744342685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2184 1.9776 -0.0912 1.9917

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6102 -62.5688 -74.0005 -0.1051 0.4289 -0.0079

JOB |

Energies

Energy Value Units
SCF Done: -515.744338001 Eh
Zero-point correction 0.163593 Eh
Thermal correction to Energy 0.172573 Eh
Thermal correction to Enthalpy 0.173517 Eh
Thermal correction to Gibbs Free Energy 0.129350 Eh
Sum of electronic and zero-point Energies -515.580745 Eh
Sum of electronic and thermal Energies -515.571765 Eh
Sum of electronic and thermal Enthalpies -515.570821 Eh
Sum of electronic and thermal Free Energies -515.614988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2908 1.9700 0.0385 1.9917

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6283 -62.7746 -73.9994 0.2355 0.0192 -0.1982

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