GENERAL INFO

Title: 000076747
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48557
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: -630.160636462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9810 3.1651 -1.0976 3.4907

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2327 -69.9940 -88.9371 -3.4289 -5.3242 4.4558

JOB |

Energies

Energy Value Units
SCF Done: -630.160646604 Eh
Zero-point correction 0.194764 Eh
Thermal correction to Energy 0.207925 Eh
Thermal correction to Enthalpy 0.208870 Eh
Thermal correction to Gibbs Free Energy 0.153571 Eh
Sum of electronic and zero-point Energies -629.965883 Eh
Sum of electronic and thermal Energies -629.952721 Eh
Sum of electronic and thermal Enthalpies -629.951777 Eh
Sum of electronic and thermal Free Energies -630.007076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2170 -3.0831 -1.0958 3.4910

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5080 -70.6082 -88.8604 -3.1687 5.4129 -3.9342

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