GENERAL INFO

Title: 000153391
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98263
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 N 1 O 1
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: -555.002448496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3663 -0.9563 0.0021 1.0241

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6516 -84.3405 -77.4242 5.9358 0.0150 -0.0181

JOB |

Energies

Energy Value Units
SCF Done: -555.002454973 Eh
Zero-point correction 0.190778 Eh
Thermal correction to Energy 0.202047 Eh
Thermal correction to Enthalpy 0.202992 Eh
Thermal correction to Gibbs Free Energy 0.153334 Eh
Sum of electronic and zero-point Energies -554.811677 Eh
Sum of electronic and thermal Energies -554.800408 Eh
Sum of electronic and thermal Enthalpies -554.799463 Eh
Sum of electronic and thermal Free Energies -554.849121 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3713 -0.9544 0.0030 1.0241

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6294 -84.2458 -77.4243 5.9444 0.0036 -0.0123

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