GENERAL INFO

Title: 000142671
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76196
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: -555.018333605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4608 0.3099 0.0032 0.5554

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6749 -67.6577 -80.1933 3.8281 -0.0031 0.0116

JOB |

Energies

Energy Value Units
SCF Done: -555.018316282 Eh
Zero-point correction 0.192273 Eh
Thermal correction to Energy 0.203210 Eh
Thermal correction to Enthalpy 0.204154 Eh
Thermal correction to Gibbs Free Energy 0.155260 Eh
Sum of electronic and zero-point Energies -554.826043 Eh
Sum of electronic and thermal Energies -554.815107 Eh
Sum of electronic and thermal Enthalpies -554.814162 Eh
Sum of electronic and thermal Free Energies -554.863056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4682 0.2988 0.0032 0.5554

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3518 -67.8152 -80.1933 3.8165 0.0006 0.0039

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