GENERAL INFO

Title: 000091665
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58936
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: -555.042681186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4498 -0.2195 0.0425 3.4571

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8856 -63.0967 -76.8904 4.6202 0.0619 -0.0557

JOB |

Energies

Energy Value Units
SCF Done: -555.042689796 Eh
Zero-point correction 0.195082 Eh
Thermal correction to Energy 0.205081 Eh
Thermal correction to Enthalpy 0.206025 Eh
Thermal correction to Gibbs Free Energy 0.159617 Eh
Sum of electronic and zero-point Energies -554.847607 Eh
Sum of electronic and thermal Energies -554.837609 Eh
Sum of electronic and thermal Enthalpies -554.836665 Eh
Sum of electronic and thermal Free Energies -554.883072 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4520 -0.1720 -0.0741 3.4570

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6507 -62.9709 -76.8909 -4.2244 -0.0483 -0.0257

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