GENERAL INFO

Title: 000148176
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80410
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 N 1 O 2
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: -552.814637978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2538 -1.5267 0.8503 1.7659

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8045 -65.5777 -74.4016 -3.4646 7.6802 -0.1379

JOB |

Energies

Energy Value Units
SCF Done: -552.814634621 Eh
Zero-point correction 0.161967 Eh
Thermal correction to Energy 0.172134 Eh
Thermal correction to Enthalpy 0.173078 Eh
Thermal correction to Gibbs Free Energy 0.126377 Eh
Sum of electronic and zero-point Energies -552.652668 Eh
Sum of electronic and thermal Energies -552.642501 Eh
Sum of electronic and thermal Enthalpies -552.641556 Eh
Sum of electronic and thermal Free Energies -552.688258 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2846 -1.4824 0.9162 1.7658

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1563 -65.7188 -74.1661 -3.2636 8.0579 -0.6099

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