GENERAL INFO

Title: 000127016
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67783
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: -552.856364883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0272 -3.2633 0.0348 4.4513

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0315 -59.6065 -75.5171 -20.9110 -0.7176 1.0480

JOB |

Energies

Energy Value Units
SCF Done: -552.856378786 Eh
Zero-point correction 0.161517 Eh
Thermal correction to Energy 0.172631 Eh
Thermal correction to Enthalpy 0.173576 Eh
Thermal correction to Gibbs Free Energy 0.123841 Eh
Sum of electronic and zero-point Energies -552.694861 Eh
Sum of electronic and thermal Energies -552.683747 Eh
Sum of electronic and thermal Enthalpies -552.682803 Eh
Sum of electronic and thermal Free Energies -552.732538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9791 -3.3076 0.0063 4.4514

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9519 -60.0890 -75.5518 20.5560 -0.0941 -0.0442

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