GENERAL INFO

Title: 000006754
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3387
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: -555.027441585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3364 1.8441 0.2024 2.2864

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3962 -58.2432 -82.9543 -3.9797 -0.1725 -1.5277

JOB |

Energies

Energy Value Units
SCF Done: -555.027381239 Eh
Zero-point correction 0.191187 Eh
Thermal correction to Energy 0.203334 Eh
Thermal correction to Enthalpy 0.204278 Eh
Thermal correction to Gibbs Free Energy 0.153549 Eh
Sum of electronic and zero-point Energies -554.836194 Eh
Sum of electronic and thermal Energies -554.824047 Eh
Sum of electronic and thermal Enthalpies -554.823103 Eh
Sum of electronic and thermal Free Energies -554.873832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4583 1.7450 -0.2370 2.2865

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6695 -57.7713 -83.0082 3.0061 -0.3034 1.1156

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