GENERAL INFO

Title: 000038322
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24965
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 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: -630.089957655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3995 1.1203 -0.3777 2.6749

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1772 -79.9334 -81.9879 -7.6043 4.5862 -0.0137

JOB |

Energies

Energy Value Units
SCF Done: -630.089973185 Eh
Zero-point correction 0.192575 Eh
Thermal correction to Energy 0.206548 Eh
Thermal correction to Enthalpy 0.207492 Eh
Thermal correction to Gibbs Free Energy 0.149536 Eh
Sum of electronic and zero-point Energies -629.897398 Eh
Sum of electronic and thermal Energies -629.883425 Eh
Sum of electronic and thermal Enthalpies -629.882481 Eh
Sum of electronic and thermal Free Energies -629.940438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4388 -1.0969 0.0663 2.6750

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0398 -79.5555 -81.7008 -8.8141 -1.1446 -0.8418

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