GENERAL INFO

Title: 000070989
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46646
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: -555.020047573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0153 -0.0178 0.4947 3.0557

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7648 -65.9287 -75.8546 -10.4555 -6.2822 5.5552

JOB |

Energies

Energy Value Units
SCF Done: -555.020064303 Eh
Zero-point correction 0.191606 Eh
Thermal correction to Energy 0.203219 Eh
Thermal correction to Enthalpy 0.204163 Eh
Thermal correction to Gibbs Free Energy 0.152035 Eh
Sum of electronic and zero-point Energies -554.828458 Eh
Sum of electronic and thermal Energies -554.816845 Eh
Sum of electronic and thermal Enthalpies -554.815901 Eh
Sum of electronic and thermal Free Energies -554.868029 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0010 0.5417 -0.1990 3.0560

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8733 -61.3362 -78.3154 7.7422 -5.2912 -3.3455

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