GENERAL INFO

Title: 000110709
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88899
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -476.782165021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0117 -2.4694 -0.9842 2.6583

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0531 -55.2219 -54.9454 0.0980 0.0027 1.1074

JOB |

Energies

Energy Value Units
SCF Done: -476.782149624 Eh
Zero-point correction 0.153616 Eh
Thermal correction to Energy 0.161739 Eh
Thermal correction to Enthalpy 0.162683 Eh
Thermal correction to Gibbs Free Energy 0.120300 Eh
Sum of electronic and zero-point Energies -476.628533 Eh
Sum of electronic and thermal Energies -476.620410 Eh
Sum of electronic and thermal Enthalpies -476.619466 Eh
Sum of electronic and thermal Free Energies -476.661850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4836 -0.0284 0.9472 2.6583

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3965 -76.0511 -54.9419 -0.2374 1.1195 -0.0115

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