GENERAL INFO

Title: 000121604
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92393
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: -555.041051690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8267 -0.5851 0.0373 4.8622

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3905 -62.9628 -79.8802 -1.2064 0.0685 -0.4037

JOB |

Energies

Energy Value Units
SCF Done: -555.041046375 Eh
Zero-point correction 0.192387 Eh
Thermal correction to Energy 0.203614 Eh
Thermal correction to Enthalpy 0.204558 Eh
Thermal correction to Gibbs Free Energy 0.155260 Eh
Sum of electronic and zero-point Energies -554.848660 Eh
Sum of electronic and thermal Energies -554.837432 Eh
Sum of electronic and thermal Enthalpies -554.836488 Eh
Sum of electronic and thermal Free Energies -554.885787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7980 0.7870 0.0045 4.8621

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3271 -63.1697 -79.8890 -2.4505 0.0151 -0.0016

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